---
_id: '14828'
abstract:
- lang: eng
text: Production of hydrogen at large scale requires development of non-noble, inexpensive,
and high-performing catalysts for constructing water-splitting devices. Herein,
we report the synthesis of Zn-doped NiO heterostructure (ZnNiO) catalysts at room
temperature via a coprecipitation method followed by drying (at 80 °C, 6 h) and
calcination at an elevated temperature of 400 °C for 5 h under three distinct
conditions, namely, air, N2, and vacuum. The vacuum-synthesized catalyst demonstrates
a low overpotential of 88 mV at −10 mA cm–2 and a small Tafel slope of 73 mV dec–1
suggesting relatively higher charge transfer kinetics for hydrogen evolution reactions
(HER) compared with the specimens synthesized under N2 or O2 atmosphere. It also
demonstrates an oxygen evolution (OER) overpotential of 260 mV at 10 mA cm–2 with
a low Tafel slope of 63 mV dec–1. In a full-cell water-splitting device, the vacuum-synthesized
ZnNiO heterostructure demonstrates a cell voltage of 1.94 V at 50 mA cm–2 and
shows remarkable stability over 24 h at a high current density of 100 mA cm–2.
It is also demonstrated in this study that Zn-doping, surface, and interface engineering
in transition-metal oxides play a crucial role in efficient electrocatalytic water
splitting. Also, the results obtained from density functional theory (DFT + U
= 0–8 eV), where U is the on-site Coulomb repulsion parameter also known as Hubbard
U, based electronic structure calculations confirm that Zn doping constructively
modifies the electronic structure, in both the valence band and the conduction
band, and found to be suitable in tailoring the carrier’s effective masses of
electrons and holes. The decrease in electron’s effective masses together with
large differences between the effective masses of electrons and holes is noticed,
which is found to be mainly responsible for achieving the best water-splitting
performance from a 9% Zn-doped NiO sample prepared under vacuum.
acknowledgement: This work was supported by the Technology Innovation Program (20011622,
Development of Battery System Applied High-Efficiency Heat Control Polymer and Part
Component) funded by the Ministry of Trade, Industry & Energy (MOTIE, Korea). Author
acknowledge to Prof. Tsunehiro Takeuchi from Toyota Technological Institute, Nagoya,
Japan for the support of computational resources.
article_processing_charge: No
article_type: original
author:
- first_name: Gundegowda Kalligowdanadoddi
full_name: Kiran, Gundegowda Kalligowdanadoddi
last_name: Kiran
- first_name: Saurabh
full_name: Singh, Saurabh
id: 12d625da-9cb3-11ed-9667-af09d37d3f0a
last_name: Singh
orcid: 0000-0003-2209-5269
- first_name: Neelima
full_name: Mahato, Neelima
last_name: Mahato
- first_name: Thupakula Venkata Madhukar
full_name: Sreekanth, Thupakula Venkata Madhukar
last_name: Sreekanth
- first_name: Gowra Raghupathy
full_name: Dillip, Gowra Raghupathy
last_name: Dillip
- first_name: Kisoo
full_name: Yoo, Kisoo
last_name: Yoo
- first_name: Jonghoon
full_name: Kim, Jonghoon
last_name: Kim
citation:
ama: Kiran GK, Singh S, Mahato N, et al. Interface engineering modulation combined
with electronic structure modification of Zn-doped NiO heterostructure for efficient
water-splitting activity. ACS Applied Energy Materials. 2024;7(1):214-229.
doi:10.1021/acsaem.3c02519
apa: Kiran, G. K., Singh, S., Mahato, N., Sreekanth, T. V. M., Dillip, G. R., Yoo,
K., & Kim, J. (2024). Interface engineering modulation combined with electronic
structure modification of Zn-doped NiO heterostructure for efficient water-splitting
activity. ACS Applied Energy Materials. American Chemical Society. https://doi.org/10.1021/acsaem.3c02519
chicago: Kiran, Gundegowda Kalligowdanadoddi, Saurabh Singh, Neelima Mahato, Thupakula
Venkata Madhukar Sreekanth, Gowra Raghupathy Dillip, Kisoo Yoo, and Jonghoon Kim.
“Interface Engineering Modulation Combined with Electronic Structure Modification
of Zn-Doped NiO Heterostructure for Efficient Water-Splitting Activity.” ACS
Applied Energy Materials. American Chemical Society, 2024. https://doi.org/10.1021/acsaem.3c02519.
ieee: G. K. Kiran et al., “Interface engineering modulation combined with
electronic structure modification of Zn-doped NiO heterostructure for efficient
water-splitting activity,” ACS Applied Energy Materials, vol. 7, no. 1.
American Chemical Society, pp. 214–229, 2024.
ista: Kiran GK, Singh S, Mahato N, Sreekanth TVM, Dillip GR, Yoo K, Kim J. 2024.
Interface engineering modulation combined with electronic structure modification
of Zn-doped NiO heterostructure for efficient water-splitting activity. ACS Applied
Energy Materials. 7(1), 214–229.
mla: Kiran, Gundegowda Kalligowdanadoddi, et al. “Interface Engineering Modulation
Combined with Electronic Structure Modification of Zn-Doped NiO Heterostructure
for Efficient Water-Splitting Activity.” ACS Applied Energy Materials,
vol. 7, no. 1, American Chemical Society, 2024, pp. 214–29, doi:10.1021/acsaem.3c02519.
short: G.K. Kiran, S. Singh, N. Mahato, T.V.M. Sreekanth, G.R. Dillip, K. Yoo, J.
Kim, ACS Applied Energy Materials 7 (2024) 214–229.
date_created: 2024-01-17T12:48:35Z
date_published: 2024-01-08T00:00:00Z
date_updated: 2025-07-22T14:07:29Z
day: '08'
department:
- _id: MaIb
doi: 10.1021/acsaem.3c02519
external_id:
isi:
- '001138342900001'
oaworkID:
- w4389780443
intvolume: ' 7'
isi: 1
issue: '1'
keyword:
- Electrical and Electronic Engineering
- Materials Chemistry
- Electrochemistry
- Energy Engineering and Power Technology
- Chemical Engineering (miscellaneous)
language:
- iso: eng
month: '01'
oa_version: None
oaworkID: 1
page: 214-229
publication: ACS Applied Energy Materials
publication_identifier:
issn:
- 2574-0962
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Interface engineering modulation combined with electronic structure modification
of Zn-doped NiO heterostructure for efficient water-splitting activity
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 7
year: '2024'
...
---
_id: '14379'
abstract:
- lang: eng
text: We report on a simple surfactant/template free chemical route for the synthesis
of semi-polycrystalline polyaniline-graphite (SPani-graphite) composite and its
application as an electroactive material in electrochemical charge storage. The
synthesized material exhibits well-defined poly-crystallographic lattices in high
resolution transmission electron micrographs and sharp peaks in x-ray diffraction
spectra suggesting crystalline nature of the material. The specific capacitance
computed from the galvanostatic charge-discharge (GCD) data obtained from 3-electrode
cell configuration using 1 M aq. Na2SO4 as an electrolyte was 111.4 F g−1 at a
current density of 0.1 A g−1 which rises to 269 F g−1 at an elevated current density
of 1.0 A g−1. A similar pattern of increase in the specific capacitance values
with an increase in the current density was observed in the results obtained from
2-electrode symmetric device configuration using polymer gel electrolyte (xanthan
gum in 1 M aq. Na2SO4). The specific capacitance computed from the GCD data obtained
from the device configuration was 20 F g−1 at the current density of 1.0 A g−1.
The device delivers an energy density of 1.7 Wh kg−1 and a power density of 2.48
kWh kg−1 at an applied current density of 0.5 A g−1 suggesting an excellent rate
capability and power management. In addition, the device exhibits ⁓92 % specific
capacitance retention up to 8000 continuous GCD cycles and ⁓80 % coulombic efficiency
up to 10,000 continuous GCD cycles indicating excellent cycling stability. The
unique feature of increasing specific capacitance with respect to applied current
density is attributed to the presence of semi-polycrystalline phases in the SPani-graphite
matrix. The material behaves as a surface redox supercapacitor and its unique
mechanism of charge storage is discussed in detail in the article.
acknowledgement: This work was supported by 2023 Yeungnam University Research Grant.
article_number: '117463'
article_processing_charge: No
article_type: original
author:
- first_name: Neelima
full_name: Mahato, Neelima
last_name: Mahato
- first_name: Saurabh
full_name: Singh, Saurabh
id: 12d625da-9cb3-11ed-9667-af09d37d3f0a
last_name: Singh
orcid: 0000-0003-2209-5269
- first_name: Mohammad
full_name: Faisal, Mohammad
last_name: Faisal
- first_name: T. V.M.
full_name: Sreekanth, T. V.M.
last_name: Sreekanth
- first_name: Sutripto
full_name: Majumder, Sutripto
last_name: Majumder
- first_name: Kisoo
full_name: Yoo, Kisoo
last_name: Yoo
- first_name: Jonghoon
full_name: Kim, Jonghoon
last_name: Kim
citation:
ama: Mahato N, Singh S, Faisal M, et al. Polycrystalline phases grown in-situ engendering
unique mechanism of charge storage in polyaniline-graphite composite. Synthetic
Metals. 2023;299. doi:10.1016/j.synthmet.2023.117463
apa: Mahato, N., Singh, S., Faisal, M., Sreekanth, T. V. M., Majumder, S., Yoo,
K., & Kim, J. (2023). Polycrystalline phases grown in-situ engendering unique
mechanism of charge storage in polyaniline-graphite composite. Synthetic Metals.
Elsevier. https://doi.org/10.1016/j.synthmet.2023.117463
chicago: Mahato, Neelima, Saurabh Singh, Mohammad Faisal, T. V.M. Sreekanth, Sutripto
Majumder, Kisoo Yoo, and Jonghoon Kim. “Polycrystalline Phases Grown In-Situ Engendering
Unique Mechanism of Charge Storage in Polyaniline-Graphite Composite.” Synthetic
Metals. Elsevier, 2023. https://doi.org/10.1016/j.synthmet.2023.117463.
ieee: N. Mahato et al., “Polycrystalline phases grown in-situ engendering
unique mechanism of charge storage in polyaniline-graphite composite,” Synthetic
Metals, vol. 299. Elsevier, 2023.
ista: Mahato N, Singh S, Faisal M, Sreekanth TVM, Majumder S, Yoo K, Kim J. 2023.
Polycrystalline phases grown in-situ engendering unique mechanism of charge storage
in polyaniline-graphite composite. Synthetic Metals. 299, 117463.
mla: Mahato, Neelima, et al. “Polycrystalline Phases Grown In-Situ Engendering Unique
Mechanism of Charge Storage in Polyaniline-Graphite Composite.” Synthetic Metals,
vol. 299, 117463, Elsevier, 2023, doi:10.1016/j.synthmet.2023.117463.
short: N. Mahato, S. Singh, M. Faisal, T.V.M. Sreekanth, S. Majumder, K. Yoo, J.
Kim, Synthetic Metals 299 (2023).
date_created: 2023-10-01T22:01:13Z
date_published: 2023-11-01T00:00:00Z
date_updated: 2024-01-30T13:55:50Z
day: '01'
department:
- _id: MaIb
doi: 10.1016/j.synthmet.2023.117463
external_id:
isi:
- '001083568900001'
intvolume: ' 299'
isi: 1
language:
- iso: eng
month: '11'
oa_version: None
publication: Synthetic Metals
publication_identifier:
issn:
- 0379-6779
publication_status: published
publisher: Elsevier
quality_controlled: '1'
scopus_import: '1'
status: public
title: Polycrystalline phases grown in-situ engendering unique mechanism of charge
storage in polyaniline-graphite composite
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 299
year: '2023'
...
---
_id: '14404'
abstract:
- lang: eng
text: A light-triggered fabrication method extends the functionality of printable
nanomaterials
acknowledgement: The authors thank the Werner-Siemens-Stiftung and the Institute of
Science and Technology Austria for financial support.
article_processing_charge: No
article_type: letter_note
author:
- first_name: Daniel
full_name: Balazs, Daniel
id: 302BADF6-85FC-11EA-9E3B-B9493DDC885E
last_name: Balazs
orcid: 0000-0001-7597-043X
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
citation:
ama: Balazs D, Ibáñez M. Widening the use of 3D printing. Science. 2023;381(6665):1413-1414.
doi:10.1126/science.adk3070
apa: Balazs, D., & Ibáñez, M. (2023). Widening the use of 3D printing. Science.
AAAS. https://doi.org/10.1126/science.adk3070
chicago: Balazs, Daniel, and Maria Ibáñez. “Widening the Use of 3D Printing.” Science.
AAAS, 2023. https://doi.org/10.1126/science.adk3070.
ieee: D. Balazs and M. Ibáñez, “Widening the use of 3D printing,” Science,
vol. 381, no. 6665. AAAS, pp. 1413–1414, 2023.
ista: Balazs D, Ibáñez M. 2023. Widening the use of 3D printing. Science. 381(6665),
1413–1414.
mla: Balazs, Daniel, and Maria Ibáñez. “Widening the Use of 3D Printing.” Science,
vol. 381, no. 6665, AAAS, 2023, pp. 1413–14, doi:10.1126/science.adk3070.
short: D. Balazs, M. Ibáñez, Science 381 (2023) 1413–1414.
date_created: 2023-10-08T22:01:16Z
date_published: 2023-09-29T00:00:00Z
date_updated: 2023-10-09T07:32:58Z
day: '29'
department:
- _id: MaIb
- _id: LifeSc
doi: 10.1126/science.adk3070
external_id:
pmid:
- '37769110'
intvolume: ' 381'
issue: '6665'
language:
- iso: eng
month: '09'
oa_version: None
page: 1413-1414
pmid: 1
project:
- _id: 9B8F7476-BA93-11EA-9121-9846C619BF3A
name: 'HighTE: The Werner Siemens Laboratory for the High Throughput Discovery of
Semiconductors for Waste Heat Recovery'
publication: Science
publication_identifier:
eissn:
- 1095-9203
publication_status: published
publisher: AAAS
quality_controlled: '1'
scopus_import: '1'
status: public
title: Widening the use of 3D printing
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 381
year: '2023'
...
---
_id: '14434'
abstract:
- lang: eng
text: High entropy alloys (HEAs) are highly suitable candidate catalysts for oxygen
evolution and reduction reactions (OER/ORR) as they offer numerous parameters
for optimizing the electronic structure and catalytic sites. Herein, FeCoNiMoW
HEA nanoparticles are synthesized using a solution‐based low‐temperature approach.
Such FeCoNiMoW nanoparticles show high entropy properties, subtle lattice distortions,
and modulated electronic structure, leading to superior OER performance with an
overpotential of 233 mV at 10 mA cm−2 and 276 mV at 100 mA cm−2.
Density functional theory calculations reveal the electronic structures of the
FeCoNiMoW active sites with an optimized d‐band center position that enables suitable
adsorption of OOH* intermediates and reduces the Gibbs free energy barrier in
the OER process. Aqueous zinc–air batteries (ZABs) based on this HEA demonstrate
a high open circuit potential of 1.59 V, a peak power density of 116.9 mW cm−2,
a specific capacity of 857 mAh gZn−1,
and excellent stability for over 660 h of continuous charge–discharge cycles.
Flexible and solid ZABs are also assembled and tested, displaying excellent charge–discharge
performance at different bending angles. This work shows the significance of 4d/5d
metal‐modulated electronic structure and optimized adsorption ability to improve
the performance of OER/ORR, ZABs, and beyond.
acknowledged_ssus:
- _id: EM-Fac
acknowledgement: The authors acknowledge funding from Generalitat de Catalunya 2021
SGR 01581; the project COMBENERGY, PID2019-105490RB-C32, from the Spanish Ministerio
de Ciencia e Innovación; the National Natural Science Foundation of China (22102002);
the Anhui Provincial Natural Science Foundation (2108085QE192); Zhejiang Province
key research and development project (2023C01191); the Foundation of State Key Laboratory
of High-efficiency Utilization of Coal and Green Chemical Engineering (GrantNo.2022-K31);
and The Key Research and Development Program of Hebei Province (20314305D). IREC
is funded by the CERCA Programme from the Generalitat de Catalunya. L.L.Y. thanks
the China Scholarship Council (CSC) for the scholarship support (202008130132).
This research was supported by the Scientific Service Units (SSU) of ISTA (Institute
of Science and Technology Austria) through resources provided by the Electron Microscopy
Facility (EMF). S.L., S.H., and M.I. acknowledge funding by ISTA and the Werner
Siemens.
article_number: '2303719'
article_processing_charge: No
article_type: original
author:
- first_name: Ren
full_name: He, Ren
last_name: He
- first_name: Linlin
full_name: Yang, Linlin
last_name: Yang
- first_name: Yu
full_name: Zhang, Yu
last_name: Zhang
- first_name: Daochuan
full_name: Jiang, Daochuan
last_name: Jiang
- first_name: Seungho
full_name: Lee, Seungho
id: BB243B88-D767-11E9-B658-BC13E6697425
last_name: Lee
orcid: 0000-0002-6962-8598
- first_name: Sharona
full_name: Horta, Sharona
id: 03a7e858-01b1-11ec-8b71-99ae6c4a05bc
last_name: Horta
- first_name: Zhifu
full_name: Liang, Zhifu
last_name: Liang
- first_name: Xuan
full_name: Lu, Xuan
last_name: Lu
- first_name: Ahmad
full_name: Ostovari Moghaddam, Ahmad
last_name: Ostovari Moghaddam
- first_name: Junshan
full_name: Li, Junshan
last_name: Li
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
- first_name: Ying
full_name: Xu, Ying
last_name: Xu
- first_name: Yingtang
full_name: Zhou, Yingtang
last_name: Zhou
- first_name: Andreu
full_name: Cabot, Andreu
last_name: Cabot
citation:
ama: He R, Yang L, Zhang Y, et al. A 3d‐4d‐5d high entropy alloy as a bifunctional
oxygen catalyst for robust aqueous zinc–air batteries. Advanced Materials.
2023. doi:10.1002/adma.202303719
apa: He, R., Yang, L., Zhang, Y., Jiang, D., Lee, S., Horta, S., … Cabot, A. (2023).
A 3d‐4d‐5d high entropy alloy as a bifunctional oxygen catalyst for robust aqueous
zinc–air batteries. Advanced Materials. Wiley. https://doi.org/10.1002/adma.202303719
chicago: He, Ren, Linlin Yang, Yu Zhang, Daochuan Jiang, Seungho Lee, Sharona Horta,
Zhifu Liang, et al. “A 3d‐4d‐5d High Entropy Alloy as a Bifunctional Oxygen Catalyst
for Robust Aqueous Zinc–Air Batteries.” Advanced Materials. Wiley, 2023.
https://doi.org/10.1002/adma.202303719.
ieee: R. He et al., “A 3d‐4d‐5d high entropy alloy as a bifunctional oxygen
catalyst for robust aqueous zinc–air batteries,” Advanced Materials. Wiley,
2023.
ista: He R, Yang L, Zhang Y, Jiang D, Lee S, Horta S, Liang Z, Lu X, Ostovari Moghaddam
A, Li J, Ibáñez M, Xu Y, Zhou Y, Cabot A. 2023. A 3d‐4d‐5d high entropy alloy
as a bifunctional oxygen catalyst for robust aqueous zinc–air batteries. Advanced
Materials., 2303719.
mla: He, Ren, et al. “A 3d‐4d‐5d High Entropy Alloy as a Bifunctional Oxygen Catalyst
for Robust Aqueous Zinc–Air Batteries.” Advanced Materials, 2303719, Wiley,
2023, doi:10.1002/adma.202303719.
short: R. He, L. Yang, Y. Zhang, D. Jiang, S. Lee, S. Horta, Z. Liang, X. Lu, A.
Ostovari Moghaddam, J. Li, M. Ibáñez, Y. Xu, Y. Zhou, A. Cabot, Advanced Materials
(2023).
date_created: 2023-10-17T10:52:23Z
date_published: 2023-07-24T00:00:00Z
date_updated: 2023-12-13T13:03:23Z
day: '24'
department:
- _id: MaIb
doi: 10.1002/adma.202303719
external_id:
isi:
- '001083876900001'
pmid:
- '37487245'
isi: 1
keyword:
- Mechanical Engineering
- Mechanics of Materials
- General Materials Science
language:
- iso: eng
month: '07'
oa_version: None
pmid: 1
project:
- _id: 9B8F7476-BA93-11EA-9121-9846C619BF3A
name: 'HighTE: The Werner Siemens Laboratory for the High Throughput Discovery of
Semiconductors for Waste Heat Recovery'
publication: Advanced Materials
publication_identifier:
issn:
- 0935-9648
- 1521-4095
publication_status: epub_ahead
publisher: Wiley
quality_controlled: '1'
status: public
title: A 3d‐4d‐5d high entropy alloy as a bifunctional oxygen catalyst for robust
aqueous zinc–air batteries
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2023'
...
---
_id: '14435'
abstract:
- lang: eng
text: Low‐cost, safe, and environmental‐friendly rechargeable aqueous zinc‐ion batteries
(ZIBs) are promising as next‐generation energy storage devices for wearable electronics
among other applications. However, sluggish ionic transport kinetics and the unstable
electrode structure during ionic insertion/extraction hampers their deployment.
Herein, we propose a new cathode material based on a layered metal chalcogenide
(LMC), bismuth telluride (Bi2Te3), coated
with polypyrrole (PPy). Taking advantage of the PPy coating, the Bi2Te3@PPy
composite presents strong ionic absorption affinity, high oxidation resistance,
and high structural stability. The ZIBs based on Bi2Te3@PPy
cathodes exhibit high capacities and ultra‐long lifespans of over 5000 cycles.
They also present outstanding stability even under bending. In addition, we analyze
here the reaction mechanism using in situ X‐ray diffraction, X‐ray photoelectron
spectroscopy, and computational tools and demonstrate that, in the aqueous system,
Zn2+ is not inserted into the cathode as previously assumed.
In contrast, proton charge storage dominates the process. Overall, this work not
only shows the great potential of LMCs as ZIBs cathode materials and the advantages
of PPy coating, but also clarifies the charge/discharge mechanism in rechargeable
ZIBs based on LMCs.
article_number: '2305128'
article_processing_charge: No
article_type: original
author:
- first_name: Guifang
full_name: Zeng, Guifang
last_name: Zeng
- first_name: Qing
full_name: Sun, Qing
last_name: Sun
- first_name: Sharona
full_name: Horta, Sharona
id: 03a7e858-01b1-11ec-8b71-99ae6c4a05bc
last_name: Horta
- first_name: Shang
full_name: Wang, Shang
last_name: Wang
- first_name: Xuan
full_name: Lu, Xuan
last_name: Lu
- first_name: Chaoyue
full_name: Zhang, Chaoyue
last_name: Zhang
- first_name: Jing
full_name: Li, Jing
last_name: Li
- first_name: Junshan
full_name: Li, Junshan
last_name: Li
- first_name: Lijie
full_name: Ci, Lijie
last_name: Ci
- first_name: Yanhong
full_name: Tian, Yanhong
last_name: Tian
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
- first_name: Andreu
full_name: Cabot, Andreu
last_name: Cabot
citation:
ama: 'Zeng G, Sun Q, Horta S, et al. A layered Bi2Te3@PPy cathode for aqueous zinc
ion batteries: Mechanism and application in printed flexible batteries. Advanced
Materials. doi:10.1002/adma.202305128'
apa: 'Zeng, G., Sun, Q., Horta, S., Wang, S., Lu, X., Zhang, C., … Cabot, A. (n.d.).
A layered Bi2Te3@PPy cathode for aqueous zinc ion batteries: Mechanism and application
in printed flexible batteries. Advanced Materials. Wiley. https://doi.org/10.1002/adma.202305128'
chicago: 'Zeng, Guifang, Qing Sun, Sharona Horta, Shang Wang, Xuan Lu, Chaoyue Zhang,
Jing Li, et al. “A Layered Bi2Te3@PPy Cathode for Aqueous Zinc Ion Batteries:
Mechanism and Application in Printed Flexible Batteries.” Advanced Materials.
Wiley, n.d. https://doi.org/10.1002/adma.202305128.'
ieee: 'G. Zeng et al., “A layered Bi2Te3@PPy cathode for aqueous zinc ion
batteries: Mechanism and application in printed flexible batteries,” Advanced
Materials. Wiley.'
ista: 'Zeng G, Sun Q, Horta S, Wang S, Lu X, Zhang C, Li J, Li J, Ci L, Tian Y,
Ibáñez M, Cabot A. A layered Bi2Te3@PPy cathode for aqueous zinc ion batteries:
Mechanism and application in printed flexible batteries. Advanced Materials.,
2305128.'
mla: 'Zeng, Guifang, et al. “A Layered Bi2Te3@PPy Cathode for Aqueous Zinc Ion Batteries:
Mechanism and Application in Printed Flexible Batteries.” Advanced Materials,
2305128, Wiley, doi:10.1002/adma.202305128.'
short: G. Zeng, Q. Sun, S. Horta, S. Wang, X. Lu, C. Zhang, J. Li, J. Li, L. Ci,
Y. Tian, M. Ibáñez, A. Cabot, Advanced Materials (n.d.).
date_created: 2023-10-17T10:53:56Z
date_published: 2023-08-09T00:00:00Z
date_updated: 2023-12-13T13:03:53Z
day: '09'
department:
- _id: MaIb
doi: 10.1002/adma.202305128
external_id:
isi:
- '001085681000001'
pmid:
- '37555532'
isi: 1
keyword:
- Mechanical Engineering
- Mechanics of Materials
- General Materials Science
language:
- iso: eng
month: '08'
oa_version: None
pmid: 1
publication: Advanced Materials
publication_identifier:
eissn:
- 1521-4095
issn:
- 0935-9648
publication_status: accepted
publisher: Wiley
quality_controlled: '1'
status: public
title: 'A layered Bi2Te3@PPy cathode for aqueous zinc ion batteries: Mechanism and
application in printed flexible batteries'
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2023'
...
---
_id: '14652'
abstract:
- lang: eng
text: In order to demonstrate the stability of newly proposed iridium-based Ir2Cr(In,Sn)
and IrRhCr(In,Sn) heusler alloys, we present ab-initio analysis of these alloys
by examining various properties to prove their stability. The stability of these
alloys can be inferred from different cohesive and formation energies as well
as positive phonon frequencies. Their electronic structure results indicate that
they are semi-metals in nature. The magnetic moments are computed using the Slater-Pauling
formula and exhibit a high value, with the Cr atom contributing the most in all
alloys. Mulliken’s charge analysis results show that our alloys contain a range
of linkages, mainly ionic and covalent ones. The ductility and mechanical stability
of these alloys are confirmed by elastic constants viz. Poisson’s ratio, Pugh’s
ratio, and many different types of elastic moduli.
article_number: '415539'
article_processing_charge: No
article_type: original
author:
- first_name: Shyam Lal
full_name: Gupta, Shyam Lal
last_name: Gupta
- first_name: Saurabh
full_name: Singh, Saurabh
id: 12d625da-9cb3-11ed-9667-af09d37d3f0a
last_name: Singh
orcid: 0000-0003-2209-5269
- first_name: Sumit
full_name: Kumar, Sumit
last_name: Kumar
- first_name: Unknown
full_name: Anupam, Unknown
last_name: Anupam
- first_name: Samjeet Singh
full_name: Thakur, Samjeet Singh
last_name: Thakur
- first_name: Ashish
full_name: Kumar, Ashish
last_name: Kumar
- first_name: Sanjay
full_name: Panwar, Sanjay
last_name: Panwar
- first_name: D.
full_name: Diwaker, D.
last_name: Diwaker
citation:
ama: 'Gupta SL, Singh S, Kumar S, et al. Ab-initio stability of Iridium based newly
proposed full and quaternary heusler alloys. Physica B: Condensed Matter.
2023;674. doi:10.1016/j.physb.2023.415539'
apa: 'Gupta, S. L., Singh, S., Kumar, S., Anupam, U., Thakur, S. S., Kumar, A.,
… Diwaker, D. (2023). Ab-initio stability of Iridium based newly proposed full
and quaternary heusler alloys. Physica B: Condensed Matter. Elsevier. https://doi.org/10.1016/j.physb.2023.415539'
chicago: 'Gupta, Shyam Lal, Saurabh Singh, Sumit Kumar, Unknown Anupam, Samjeet
Singh Thakur, Ashish Kumar, Sanjay Panwar, and D. Diwaker. “Ab-Initio Stability
of Iridium Based Newly Proposed Full and Quaternary Heusler Alloys.” Physica
B: Condensed Matter. Elsevier, 2023. https://doi.org/10.1016/j.physb.2023.415539.'
ieee: 'S. L. Gupta et al., “Ab-initio stability of Iridium based newly proposed
full and quaternary heusler alloys,” Physica B: Condensed Matter, vol.
674. Elsevier, 2023.'
ista: 'Gupta SL, Singh S, Kumar S, Anupam U, Thakur SS, Kumar A, Panwar S, Diwaker
D. 2023. Ab-initio stability of Iridium based newly proposed full and quaternary
heusler alloys. Physica B: Condensed Matter. 674, 415539.'
mla: 'Gupta, Shyam Lal, et al. “Ab-Initio Stability of Iridium Based Newly Proposed
Full and Quaternary Heusler Alloys.” Physica B: Condensed Matter, vol.
674, 415539, Elsevier, 2023, doi:10.1016/j.physb.2023.415539.'
short: 'S.L. Gupta, S. Singh, S. Kumar, U. Anupam, S.S. Thakur, A. Kumar, S. Panwar,
D. Diwaker, Physica B: Condensed Matter 674 (2023).'
date_created: 2023-12-10T23:00:56Z
date_published: 2023-11-28T00:00:00Z
date_updated: 2023-12-12T08:22:23Z
day: '28'
department:
- _id: MaIb
doi: 10.1016/j.physb.2023.415539
intvolume: ' 674'
language:
- iso: eng
month: '11'
oa_version: None
publication: 'Physica B: Condensed Matter'
publication_identifier:
issn:
- 0921-4526
publication_status: epub_ahead
publisher: Elsevier
quality_controlled: '1'
scopus_import: '1'
status: public
title: Ab-initio stability of Iridium based newly proposed full and quaternary heusler
alloys
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 674
year: '2023'
...
---
_id: '14663'
abstract:
- lang: eng
text: As a bottleneck in the direct synthesis of hydrogen peroxide, the development
of an efficient palladium-based catalyst has garnered great attention. However,
elusive active centers and reaction mechanism issues inhibit further optimization
of its performance. In this work, advanced microkinetic modeling with the adsorbate–adsorbate
interaction and nanoparticle size effect based on first-principles calculations
is developed. A full mechanism uncovering the significance of adsorbate–adsorbate
interaction is determined on Pd nanoparticles. We demonstrate unambiguously that
Pd(100) with main coverage species of O2 and H is beneficial to H2O2 production,
being consistent with experimental operando observation, while H2O forms on Pd(111)
covered by O species and Pd(211) covered by O and OH species. Kinetic analyses
further enable quantitative estimation of the influence of temperature, pressure,
and particle size. Large-size Pd nanoparticles are found to achieve a high H2O2
reaction rate when the operating conditions are moderate temperature and higher
oxygen partial pressure. We reveal that specific facets of the Pd nanoparticles
are crucial factors for their selectivity and activity. Consistent with the experiment,
the production of H2O2 is discovered to be more favorable on Pd nanoparticles
containing Pd(100) facets. The ratio of H2/O2 induces substantial variations in
the coverage of intermediates of O2 and H on Pd(100), resulting in a change in
product selectivity.
acknowledgement: The authors acknowledge the financial support from the National Natural
Science Foundation of China (22008211, 92045303, U21A20298), the National Key Research
and Development Project of China (2021YFA1500900, 2022YFE0113800), and Zhejiang
Innovation Team (2017R5203).
article_processing_charge: Yes (in subscription journal)
article_type: original
author:
- first_name: Jinyan
full_name: Zhao, Jinyan
last_name: Zhao
- first_name: Zihao
full_name: Yao, Zihao
last_name: Yao
- first_name: Rhys
full_name: Bunting, Rhys
id: 91deeae8-1207-11ec-b130-c194ad5b50c6
last_name: Bunting
orcid: 0000-0001-6928-074X
- first_name: P.
full_name: Hu, P.
last_name: Hu
- first_name: Jianguo
full_name: Wang, Jianguo
last_name: Wang
citation:
ama: Zhao J, Yao Z, Bunting R, Hu P, Wang J. Microkinetic modeling with size-dependent
and adsorbate-adsorbate interactions for the direct synthesis of H₂O₂ over Pd
nanoparticles. ACS Catalysis. 2023;13(22):15054-15073. doi:10.1021/acscatal.3c03893
apa: Zhao, J., Yao, Z., Bunting, R., Hu, P., & Wang, J. (2023). Microkinetic
modeling with size-dependent and adsorbate-adsorbate interactions for the direct
synthesis of H₂O₂ over Pd nanoparticles. ACS Catalysis. American Chemical
Society. https://doi.org/10.1021/acscatal.3c03893
chicago: Zhao, Jinyan, Zihao Yao, Rhys Bunting, P. Hu, and Jianguo Wang. “Microkinetic
Modeling with Size-Dependent and Adsorbate-Adsorbate Interactions for the Direct
Synthesis of H₂O₂ over Pd Nanoparticles.” ACS Catalysis. American Chemical
Society, 2023. https://doi.org/10.1021/acscatal.3c03893.
ieee: J. Zhao, Z. Yao, R. Bunting, P. Hu, and J. Wang, “Microkinetic modeling with
size-dependent and adsorbate-adsorbate interactions for the direct synthesis of
H₂O₂ over Pd nanoparticles,” ACS Catalysis, vol. 13, no. 22. American Chemical
Society, pp. 15054–15073, 2023.
ista: Zhao J, Yao Z, Bunting R, Hu P, Wang J. 2023. Microkinetic modeling with size-dependent
and adsorbate-adsorbate interactions for the direct synthesis of H₂O₂ over Pd
nanoparticles. ACS Catalysis. 13(22), 15054–15073.
mla: Zhao, Jinyan, et al. “Microkinetic Modeling with Size-Dependent and Adsorbate-Adsorbate
Interactions for the Direct Synthesis of H₂O₂ over Pd Nanoparticles.” ACS Catalysis,
vol. 13, no. 22, American Chemical Society, 2023, pp. 15054–73, doi:10.1021/acscatal.3c03893.
short: J. Zhao, Z. Yao, R. Bunting, P. Hu, J. Wang, ACS Catalysis 13 (2023) 15054–15073.
date_created: 2023-12-10T23:00:59Z
date_published: 2023-11-06T00:00:00Z
date_updated: 2023-12-11T11:55:35Z
day: '06'
ddc:
- '540'
department:
- _id: MaIb
doi: 10.1021/acscatal.3c03893
file:
- access_level: open_access
checksum: a97c771077af71ddfb2249e34530895c
content_type: application/pdf
creator: dernst
date_created: 2023-12-11T11:55:09Z
date_updated: 2023-12-11T11:55:09Z
file_id: '14676'
file_name: 2023_ACSCatalysis_.pdf
file_size: 14813812
relation: main_file
success: 1
file_date_updated: 2023-12-11T11:55:09Z
has_accepted_license: '1'
intvolume: ' 13'
issue: '22'
language:
- iso: eng
month: '11'
oa: 1
oa_version: Published Version
page: 15054-15073
publication: ACS Catalysis
publication_identifier:
eissn:
- 2155-5435
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Microkinetic modeling with size-dependent and adsorbate-adsorbate interactions
for the direct synthesis of H₂O₂ over Pd nanoparticles
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 13
year: '2023'
...
---
_id: '14719'
abstract:
- lang: eng
text: Lithium–sulfur batteries are regarded as an advantageous option for meeting
the growing demand for high-energy-density storage, but their commercialization
relies on solving the current limitations of both sulfur cathodes and lithium
metal anodes. In this scenario, the implementation of lithium sulfide (Li2S) cathodes
compatible with alternative anode materials such as silicon has the potential
to alleviate the safety concerns associated with lithium metal. In this direction,
here, we report a sulfur cathode based on Li2S nanocrystals grown on a catalytic
host consisting of CoFeP nanoparticles supported on tubular carbon nitride. Nanosized
Li2S is incorporated into the host by a scalable liquid infiltration–evaporation
method. Theoretical calculations and experimental results demonstrate that the
CoFeP–CN composite can boost the polysulfide adsorption/conversion reaction kinetics
and strongly reduce the initial overpotential activation barrier by stretching
the Li–S bonds of Li2S. Besides, the ultrasmall size of the Li2S particles in
the Li2S–CoFeP–CN composite cathode facilitates the initial activation. Overall,
the Li2S–CoFeP–CN electrodes exhibit a low activation barrier of 2.56 V, a high
initial capacity of 991 mA h gLi2S–1, and outstanding cyclability with a small
fading rate of 0.029% per cycle over 800 cycles. Moreover, Si/Li2S full cells
are assembled using the nanostructured Li2S–CoFeP–CN cathode and a prelithiated
anode based on graphite-supported silicon nanowires. These Si/Li2S cells demonstrate
high initial discharge capacities above 900 mA h gLi2S–1 and good cyclability
with a capacity fading rate of 0.28% per cycle over 150 cycles.
acknowledged_ssus:
- _id: EM-Fac
- _id: NanoFab
acknowledgement: The authors acknowledge the support from the 2BoSS project of the
ERA-MIN3 program with the Spanish grant number PCI2022-132985/AEI/10.13039/501100011033
and the French grant number ANR-22-MIN3-0003-01. J.L. acknowledges the support from
the Natural Science Foundation of Sichuan Province 2022NSFSC1229. The authors acknowledge
the funding from Generalitat de Catalunya 2021 SGR 01581 and European Union NextGenerationEU/PRTR.
This research was supported by the Scientific Service Units (SSU) of ISTA Austria
through resources provided by Electron Microscopy Facility (EMF) and the Nanofabrication
Facility (NNF).
article_processing_charge: No
article_type: original
author:
- first_name: Hamid
full_name: Mollania, Hamid
last_name: Mollania
- first_name: Chaoqi
full_name: Zhang, Chaoqi
last_name: Zhang
- first_name: Ruifeng
full_name: Du, Ruifeng
last_name: Du
- first_name: Xueqiang
full_name: Qi, Xueqiang
last_name: Qi
- first_name: Junshan
full_name: Li, Junshan
last_name: Li
- first_name: Sharona
full_name: Horta, Sharona
id: 03a7e858-01b1-11ec-8b71-99ae6c4a05bc
last_name: Horta
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
- first_name: Caroline
full_name: Keller, Caroline
last_name: Keller
- first_name: Pascale
full_name: Chenevier, Pascale
last_name: Chenevier
- first_name: Majid
full_name: Oloomi-Buygi, Majid
last_name: Oloomi-Buygi
- first_name: Andreu
full_name: Cabot, Andreu
last_name: Cabot
citation:
ama: Mollania H, Zhang C, Du R, et al. Nanostructured Li₂S cathodes for silicon-sulfur
batteries. ACS Applied Materials and Interfaces. 2023;15(50):58462–58475.
doi:10.1021/acsami.3c14072
apa: Mollania, H., Zhang, C., Du, R., Qi, X., Li, J., Horta, S., … Cabot, A. (2023).
Nanostructured Li₂S cathodes for silicon-sulfur batteries. ACS Applied Materials
and Interfaces. American Chemical Society. https://doi.org/10.1021/acsami.3c14072
chicago: Mollania, Hamid, Chaoqi Zhang, Ruifeng Du, Xueqiang Qi, Junshan Li, Sharona
Horta, Maria Ibáñez, et al. “Nanostructured Li₂S Cathodes for Silicon-Sulfur Batteries.”
ACS Applied Materials and Interfaces. American Chemical Society, 2023.
https://doi.org/10.1021/acsami.3c14072.
ieee: H. Mollania et al., “Nanostructured Li₂S cathodes for silicon-sulfur
batteries,” ACS Applied Materials and Interfaces, vol. 15, no. 50. American
Chemical Society, pp. 58462–58475, 2023.
ista: Mollania H, Zhang C, Du R, Qi X, Li J, Horta S, Ibáñez M, Keller C, Chenevier
P, Oloomi-Buygi M, Cabot A. 2023. Nanostructured Li₂S cathodes for silicon-sulfur
batteries. ACS Applied Materials and Interfaces. 15(50), 58462–58475.
mla: Mollania, Hamid, et al. “Nanostructured Li₂S Cathodes for Silicon-Sulfur Batteries.”
ACS Applied Materials and Interfaces, vol. 15, no. 50, American Chemical
Society, 2023, pp. 58462–58475, doi:10.1021/acsami.3c14072.
short: H. Mollania, C. Zhang, R. Du, X. Qi, J. Li, S. Horta, M. Ibáñez, C. Keller,
P. Chenevier, M. Oloomi-Buygi, A. Cabot, ACS Applied Materials and Interfaces
15 (2023) 58462–58475.
date_created: 2023-12-31T23:01:03Z
date_published: 2023-12-05T00:00:00Z
date_updated: 2024-01-02T08:35:06Z
day: '05'
department:
- _id: MaIb
doi: 10.1021/acsami.3c14072
intvolume: ' 15'
issue: '50'
language:
- iso: eng
month: '12'
oa_version: None
page: 58462–58475
publication: ACS Applied Materials and Interfaces
publication_identifier:
eissn:
- 1944-8252
issn:
- 1944-8244
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Nanostructured Li₂S cathodes for silicon-sulfur batteries
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 15
year: '2023'
...
---
_id: '14734'
abstract:
- lang: eng
text: Developing cost-effective and high-performance thermoelectric (TE) materials
to assemble efficient TE devices presents a multitude of challenges and opportunities.
Cu3SbSe4 is a promising p-type TE material based on relatively earth abundant
elements. However, the challenge lies in its poor electrical conductivity. Herein,
an efficient and scalable solution-based approach is developed to synthesize high-quality
Cu3SbSe4 nanocrystals doped with Pb at the Sb site. After ligand displacement
and annealing treatments, the dried powders are consolidated into dense pellets,
and their TE properties are investigated. Pb doping effectively increases the
charge carrier concentration, resulting in a significant increase in electrical
conductivity, while the Seebeck coefficients remain consistently high. The calculated
band structure shows that Pb doping induces band convergence, thereby increasing
the effective mass. Furthermore, the large ionic radius of Pb2+ results in the
generation of additional point and plane defects and interphases, dramatically
enhancing phonon scattering, which significantly decreases the lattice thermal
conductivity at high temperatures. Overall, a maximum figure of merit (zTmax)
≈ 0.85 at 653 K is obtained in Cu3Sb0.97Pb0.03Se4. This represents a 1.6-fold
increase compared to the undoped sample and exceeds most doped Cu3SbSe4-based
materials produced by solid-state, demonstrating advantages of versatility and
cost-effectiveness using a solution-based technology.
acknowledgement: Y.L. acknowledges funding from the National Natural Science Foundation
of China (NSFC) (Grants No. 22209034), the Innovation and Entrepreneurship Project
of Overseas Returnees in Anhui Province (Grant No. 2022LCX002). K.H.L. acknowledges
financial support from the National Natural Science Foundation of China (NSFC) (Grant
No. 22208293). M.I. acknowledges financial support from ISTA and the Werner Siemens
Foundation.
article_processing_charge: No
article_type: original
author:
- first_name: Shanhong
full_name: Wan, Shanhong
last_name: Wan
- first_name: Shanshan
full_name: Xiao, Shanshan
last_name: Xiao
- first_name: Mingquan
full_name: Li, Mingquan
last_name: Li
- first_name: Xin
full_name: Wang, Xin
last_name: Wang
- first_name: Khak Ho
full_name: Lim, Khak Ho
last_name: Lim
- first_name: Min
full_name: Hong, Min
last_name: Hong
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
- first_name: Andreu
full_name: Cabot, Andreu
last_name: Cabot
- first_name: Yu
full_name: Liu, Yu
id: 2A70014E-F248-11E8-B48F-1D18A9856A87
last_name: Liu
orcid: 0000-0001-7313-6740
citation:
ama: Wan S, Xiao S, Li M, et al. Band engineering through Pb-doping of nanocrystal
building blocks to enhance thermoelectric performance in Cu3SbSe4. Small Methods.
2023. doi:10.1002/smtd.202301377
apa: Wan, S., Xiao, S., Li, M., Wang, X., Lim, K. H., Hong, M., … Liu, Y. (2023).
Band engineering through Pb-doping of nanocrystal building blocks to enhance thermoelectric
performance in Cu3SbSe4. Small Methods. Wiley. https://doi.org/10.1002/smtd.202301377
chicago: Wan, Shanhong, Shanshan Xiao, Mingquan Li, Xin Wang, Khak Ho Lim, Min Hong,
Maria Ibáñez, Andreu Cabot, and Yu Liu. “Band Engineering through Pb-Doping of
Nanocrystal Building Blocks to Enhance Thermoelectric Performance in Cu3SbSe4.”
Small Methods. Wiley, 2023. https://doi.org/10.1002/smtd.202301377.
ieee: S. Wan et al., “Band engineering through Pb-doping of nanocrystal building
blocks to enhance thermoelectric performance in Cu3SbSe4,” Small Methods.
Wiley, 2023.
ista: Wan S, Xiao S, Li M, Wang X, Lim KH, Hong M, Ibáñez M, Cabot A, Liu Y. 2023.
Band engineering through Pb-doping of nanocrystal building blocks to enhance thermoelectric
performance in Cu3SbSe4. Small Methods.
mla: Wan, Shanhong, et al. “Band Engineering through Pb-Doping of Nanocrystal Building
Blocks to Enhance Thermoelectric Performance in Cu3SbSe4.” Small Methods,
Wiley, 2023, doi:10.1002/smtd.202301377.
short: S. Wan, S. Xiao, M. Li, X. Wang, K.H. Lim, M. Hong, M. Ibáñez, A. Cabot,
Y. Liu, Small Methods (2023).
date_created: 2024-01-07T23:00:51Z
date_published: 2023-12-28T00:00:00Z
date_updated: 2024-01-08T09:17:04Z
day: '28'
department:
- _id: MaIb
doi: 10.1002/smtd.202301377
external_id:
pmid:
- '38152986'
language:
- iso: eng
month: '12'
oa_version: None
pmid: 1
project:
- _id: 9B8F7476-BA93-11EA-9121-9846C619BF3A
name: 'HighTE: The Werner Siemens Laboratory for the High Throughput Discovery of
Semiconductors for Waste Heat Recovery'
publication: Small Methods
publication_identifier:
eissn:
- 2366-9608
publication_status: epub_ahead
publisher: Wiley
quality_controlled: '1'
scopus_import: '1'
status: public
title: Band engineering through Pb-doping of nanocrystal building blocks to enhance
thermoelectric performance in Cu3SbSe4
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2023'
...
---
_id: '14777'
abstract:
- lang: eng
text: The effects of the partial V-substitution for Ag on the thermoelectric (TE)
properties are investigated for a flexible semiconducting compound Ag2S0.55Se0.45.
Density functional theory calculations predict that such a partial V-substitution
constructively modifies the electronic structure near the bottom of the conduction
band to improve the TE performance. The synthesized Ag1.97V0.03S0.55Se0.45 is
found to possess a TE dimensionless figure-of-merit (ZT) of 0.71 at 350 K with
maintaining its flexible nature. This ZT value is relatively high in comparison
with those reported for flexible TE materials below 360 K. The increase in the
ZT value is caused by the enhanced absolute value of the Seebeck coefficient with
less significant variation in electrical resistivity. The high ZT value with the
flexible nature naturally allows us to employ the Ag1.97V0.03S0.55Se0.45 as a
component of flexible TE generators.
acknowledgement: This work received financial support partially from Japan Science
and Technology Agency (JST) CREST Grant No. JPMJCR18I2, Japan. The powder-XRD experiments
were conducted at BL5S2 of Aichi Synchrotron Radiation Center, Aichi Science & Technology
Foundation, Aichi, Japan (Proposal No. 202301057).
article_number: '125206'
article_processing_charge: Yes
article_type: original
author:
- first_name: Kosuke
full_name: Sato, Kosuke
last_name: Sato
- first_name: Saurabh
full_name: Singh, Saurabh
id: 12d625da-9cb3-11ed-9667-af09d37d3f0a
last_name: Singh
orcid: 0000-0003-2209-5269
- first_name: Itsuki
full_name: Yamazaki, Itsuki
last_name: Yamazaki
- first_name: Keisuke
full_name: Hirata, Keisuke
last_name: Hirata
- first_name: Artoni Kevin R.
full_name: Ang, Artoni Kevin R.
last_name: Ang
- first_name: Masaharu
full_name: Matsunami, Masaharu
last_name: Matsunami
- first_name: Tsunehiro
full_name: Takeuchi, Tsunehiro
last_name: Takeuchi
citation:
ama: Sato K, Singh S, Yamazaki I, et al. Improvement of thermoelectric performance
of flexible compound Ag2S0.55Se0.45 by means of partial V-substitution for Ag.
AIP Advances. 2023;13(12). doi:10.1063/5.0171888
apa: Sato, K., Singh, S., Yamazaki, I., Hirata, K., Ang, A. K. R., Matsunami, M.,
& Takeuchi, T. (2023). Improvement of thermoelectric performance of flexible
compound Ag2S0.55Se0.45 by means of partial V-substitution for Ag. AIP Advances.
AIP Publishing. https://doi.org/10.1063/5.0171888
chicago: Sato, Kosuke, Saurabh Singh, Itsuki Yamazaki, Keisuke Hirata, Artoni Kevin
R. Ang, Masaharu Matsunami, and Tsunehiro Takeuchi. “Improvement of Thermoelectric
Performance of Flexible Compound Ag2S0.55Se0.45 by Means of Partial V-Substitution
for Ag.” AIP Advances. AIP Publishing, 2023. https://doi.org/10.1063/5.0171888.
ieee: K. Sato et al., “Improvement of thermoelectric performance of flexible
compound Ag2S0.55Se0.45 by means of partial V-substitution for Ag,” AIP Advances,
vol. 13, no. 12. AIP Publishing, 2023.
ista: Sato K, Singh S, Yamazaki I, Hirata K, Ang AKR, Matsunami M, Takeuchi T. 2023.
Improvement of thermoelectric performance of flexible compound Ag2S0.55Se0.45
by means of partial V-substitution for Ag. AIP Advances. 13(12), 125206.
mla: Sato, Kosuke, et al. “Improvement of Thermoelectric Performance of Flexible
Compound Ag2S0.55Se0.45 by Means of Partial V-Substitution for Ag.” AIP Advances,
vol. 13, no. 12, 125206, AIP Publishing, 2023, doi:10.1063/5.0171888.
short: K. Sato, S. Singh, I. Yamazaki, K. Hirata, A.K.R. Ang, M. Matsunami, T. Takeuchi,
AIP Advances 13 (2023).
date_created: 2024-01-10T09:26:08Z
date_published: 2023-12-01T00:00:00Z
date_updated: 2024-01-10T13:49:09Z
day: '01'
ddc:
- '540'
department:
- _id: MaIb
doi: 10.1063/5.0171888
external_id:
isi:
- '001114917200005'
file:
- access_level: open_access
checksum: a7098388b8ff822b47f5ddd37ed3bdbc
content_type: application/pdf
creator: dernst
date_created: 2024-01-10T13:47:31Z
date_updated: 2024-01-10T13:47:31Z
file_id: '14792'
file_name: 2023_AIPAdvances_Sato.pdf
file_size: 9676071
relation: main_file
success: 1
file_date_updated: 2024-01-10T13:47:31Z
has_accepted_license: '1'
intvolume: ' 13'
isi: 1
issue: '12'
keyword:
- General Physics and Astronomy
language:
- iso: eng
month: '12'
oa: 1
oa_version: Published Version
publication: AIP Advances
publication_identifier:
eissn:
- 2158-3226
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
status: public
title: Improvement of thermoelectric performance of flexible compound Ag2S0.55Se0.45
by means of partial V-substitution for Ag
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 13
year: '2023'
...
---
_id: '14985'
abstract:
- lang: eng
text: Lead sulfide (PbS) presents large potential in thermoelectric application
due to its earth-abundant S element. However, its inferior average ZT (ZTave)
value makes PbS less competitive with its analogs PbTe and PbSe. To promote its
thermoelectric performance, this study implements strategies of continuous Se
alloying and Cu interstitial doping to synergistically tune thermal and electrical
transport properties in n-type PbS. First, the lattice parameter of 5.93 Å in
PbS is linearly expanded to 6.03 Å in PbS0.5Se0.5 with increasing Se alloying
content. This expanded lattice in Se-alloyed PbS not only intensifies phonon scattering
but also facilitates the formation of Cu interstitials. Based on the PbS0.6Se0.4
content with the minimal lattice thermal conductivity, Cu interstitials are introduced
to improve the electron density, thus boosting the peak power factor, from 3.88 μW cm−1 K−2
in PbS0.6Se0.4 to 20.58 μW cm−1 K−2 in PbS0.6Se0.4−1%Cu. Meanwhile, the lattice
thermal conductivity in PbS0.6Se0.4−x%Cu (x = 0–2) is further suppressed due to
the strong strain field caused by Cu interstitials. Finally, with the lowered
thermal conductivity and high electrical transport properties, a peak ZT ~1.1
and ZTave ~0.82 can be achieved in PbS0.6Se0.4 − 1%Cu at 300–773K, which outperforms
previously reported n-type PbS.
acknowledgement: 'The authors would like to acknowledge the strong supportof microstructure
observation from Center for HighPressure Science and Technology Advanced Research(HPSTAR).
We acknowledge the financial support fromthe National Natural Science Foundation of China:52172236,
the Fundamental Research Funds for theCentral Universities: xtr042021007, Top Young
TalentsProgramme of Xi''an Jiaotong University and NationalScience Fund for Distinguished
Young Scholars: 51925101.'
article_processing_charge: Yes
article_type: original
author:
- first_name: Zhengtao
full_name: Liu, Zhengtao
last_name: Liu
- first_name: Tao
full_name: Hong, Tao
last_name: Hong
- first_name: Liqing
full_name: Xu, Liqing
last_name: Xu
- first_name: Sining
full_name: Wang, Sining
last_name: Wang
- first_name: Xiang
full_name: Gao, Xiang
last_name: Gao
- first_name: Cheng
full_name: Chang, Cheng
id: 9E331C2E-9F27-11E9-AE48-5033E6697425
last_name: Chang
orcid: 0000-0002-9515-4277
- first_name: Xiangdong
full_name: Ding, Xiangdong
last_name: Ding
- first_name: Yu
full_name: Xiao, Yu
last_name: Xiao
- first_name: Li‐Dong
full_name: Zhao, Li‐Dong
last_name: Zhao
citation:
ama: Liu Z, Hong T, Xu L, et al. Lattice expansion enables interstitial doping to
achieve a high average ZT in n‐type PbS. Interdisciplinary Materials. 2023;2(1):161-170.
doi:10.1002/idm2.12056
apa: Liu, Z., Hong, T., Xu, L., Wang, S., Gao, X., Chang, C., … Zhao, L. (2023).
Lattice expansion enables interstitial doping to achieve a high average ZT in
n‐type PbS. Interdisciplinary Materials. Wiley. https://doi.org/10.1002/idm2.12056
chicago: Liu, Zhengtao, Tao Hong, Liqing Xu, Sining Wang, Xiang Gao, Cheng Chang,
Xiangdong Ding, Yu Xiao, and Li‐Dong Zhao. “Lattice Expansion Enables Interstitial
Doping to Achieve a High Average ZT in N‐type PbS.” Interdisciplinary Materials.
Wiley, 2023. https://doi.org/10.1002/idm2.12056.
ieee: Z. Liu et al., “Lattice expansion enables interstitial doping to achieve
a high average ZT in n‐type PbS,” Interdisciplinary Materials, vol. 2,
no. 1. Wiley, pp. 161–170, 2023.
ista: Liu Z, Hong T, Xu L, Wang S, Gao X, Chang C, Ding X, Xiao Y, Zhao L. 2023.
Lattice expansion enables interstitial doping to achieve a high average ZT in
n‐type PbS. Interdisciplinary Materials. 2(1), 161–170.
mla: Liu, Zhengtao, et al. “Lattice Expansion Enables Interstitial Doping to Achieve
a High Average ZT in N‐type PbS.” Interdisciplinary Materials, vol. 2,
no. 1, Wiley, 2023, pp. 161–70, doi:10.1002/idm2.12056.
short: Z. Liu, T. Hong, L. Xu, S. Wang, X. Gao, C. Chang, X. Ding, Y. Xiao, L. Zhao,
Interdisciplinary Materials 2 (2023) 161–170.
date_created: 2024-02-14T12:12:17Z
date_published: 2023-01-01T00:00:00Z
date_updated: 2024-02-19T10:01:26Z
day: '01'
ddc:
- '540'
department:
- _id: MaIb
doi: 10.1002/idm2.12056
file:
- access_level: open_access
checksum: 7b5e8210ef1434feb173022c6dbbee0c
content_type: application/pdf
creator: dernst
date_created: 2024-02-19T09:58:32Z
date_updated: 2024-02-19T09:58:32Z
file_id: '15015'
file_name: 2023_InterdiscMaterials_Liu.pdf
file_size: 4675941
relation: main_file
success: 1
file_date_updated: 2024-02-19T09:58:32Z
has_accepted_license: '1'
intvolume: ' 2'
issue: '1'
language:
- iso: eng
month: '01'
oa: 1
oa_version: Published Version
page: 161-170
publication: Interdisciplinary Materials
publication_identifier:
eissn:
- 2767-441X
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: Lattice expansion enables interstitial doping to achieve a high average ZT
in n‐type PbS
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 2
year: '2023'
...
---
_id: '13092'
abstract:
- lang: eng
text: There is a need for the development of lead-free thermoelectric materials
for medium-/high-temperature applications. Here, we report a thiol-free tin telluride
(SnTe) precursor that can be thermally decomposed to produce SnTe crystals with
sizes ranging from tens to several hundreds of nanometers. We further engineer
SnTe–Cu2SnTe3 nanocomposites with a homogeneous phase distribution by decomposing
the liquid SnTe precursor containing a dispersion of Cu1.5Te colloidal nanoparticles.
The presence of Cu within the SnTe and the segregated semimetallic Cu2SnTe3 phase
effectively improves the electrical conductivity of SnTe while simultaneously
reducing the lattice thermal conductivity without compromising the Seebeck coefficient.
Overall, power factors up to 3.63 mW m–1 K–2 and thermoelectric figures of merit
up to 1.04 are obtained at 823 K, which represent a 167% enhancement compared
with pristine SnTe.
acknowledgement: Open Access is funded by the Austrian Science Fund (FWF). We thank
Generalitat de Catalunya AGAUR─2021 SGR 01581 for financial support. B.F.N., K.X.,
and L.L.Y. thank the China Scholarship Council (CSC) for the scholarship support.
C.C. acknowledges funding from the FWF “Lise Meitner Fellowship” grant agreement
M 2889-N. J.S.L is grateful to the Science and Technology Department of Sichuan
Province for the project no. 22NSFSC0966. K.H.L. was supported by the Institute
of Zhejiang University-Quzhou (IZQ2021RCZX003). M.I. acknowledges the financial
support from IST Austria.
article_processing_charge: No
article_type: original
author:
- first_name: Bingfei
full_name: Nan, Bingfei
last_name: 'Nan'
- first_name: Xuan
full_name: Song, Xuan
last_name: Song
- first_name: Cheng
full_name: Chang, Cheng
id: 9E331C2E-9F27-11E9-AE48-5033E6697425
last_name: Chang
orcid: 0000-0002-9515-4277
- first_name: Ke
full_name: Xiao, Ke
last_name: Xiao
- first_name: Yu
full_name: Zhang, Yu
last_name: Zhang
- first_name: Linlin
full_name: Yang, Linlin
last_name: Yang
- first_name: Sharona
full_name: Horta, Sharona
id: 03a7e858-01b1-11ec-8b71-99ae6c4a05bc
last_name: Horta
- first_name: Junshan
full_name: Li, Junshan
last_name: Li
- first_name: Khak Ho
full_name: Lim, Khak Ho
last_name: Lim
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
- first_name: Andreu
full_name: Cabot, Andreu
last_name: Cabot
citation:
ama: Nan B, Song X, Chang C, et al. Bottom-up synthesis of SnTe-based thermoelectric
composites. ACS Applied Materials and Interfaces. 2023;15(19):23380–23389.
doi:10.1021/acsami.3c00625
apa: Nan, B., Song, X., Chang, C., Xiao, K., Zhang, Y., Yang, L., … Cabot, A. (2023).
Bottom-up synthesis of SnTe-based thermoelectric composites. ACS Applied Materials
and Interfaces. American Chemical Society. https://doi.org/10.1021/acsami.3c00625
chicago: Nan, Bingfei, Xuan Song, Cheng Chang, Ke Xiao, Yu Zhang, Linlin Yang, Sharona
Horta, et al. “Bottom-up Synthesis of SnTe-Based Thermoelectric Composites.” ACS
Applied Materials and Interfaces. American Chemical Society, 2023. https://doi.org/10.1021/acsami.3c00625.
ieee: B. Nan et al., “Bottom-up synthesis of SnTe-based thermoelectric composites,”
ACS Applied Materials and Interfaces, vol. 15, no. 19. American Chemical
Society, pp. 23380–23389, 2023.
ista: Nan B, Song X, Chang C, Xiao K, Zhang Y, Yang L, Horta S, Li J, Lim KH, Ibáñez
M, Cabot A. 2023. Bottom-up synthesis of SnTe-based thermoelectric composites.
ACS Applied Materials and Interfaces. 15(19), 23380–23389.
mla: Nan, Bingfei, et al. “Bottom-up Synthesis of SnTe-Based Thermoelectric Composites.”
ACS Applied Materials and Interfaces, vol. 15, no. 19, American Chemical
Society, 2023, pp. 23380–23389, doi:10.1021/acsami.3c00625.
short: B. Nan, X. Song, C. Chang, K. Xiao, Y. Zhang, L. Yang, S. Horta, J. Li, K.H.
Lim, M. Ibáñez, A. Cabot, ACS Applied Materials and Interfaces 15 (2023) 23380–23389.
date_created: 2023-05-28T22:01:03Z
date_published: 2023-05-04T00:00:00Z
date_updated: 2023-08-01T14:50:09Z
day: '04'
ddc:
- '540'
department:
- _id: MaIb
doi: 10.1021/acsami.3c00625
external_id:
isi:
- '000985497900001'
pmid:
- '37141543'
file:
- access_level: open_access
checksum: 23893be46763c4c78daacddd019de821
content_type: application/pdf
creator: dernst
date_created: 2023-05-30T07:38:44Z
date_updated: 2023-05-30T07:38:44Z
file_id: '13099'
file_name: 2023_ACSAppliedMaterials_Nan.pdf
file_size: 5640829
relation: main_file
success: 1
file_date_updated: 2023-05-30T07:38:44Z
has_accepted_license: '1'
intvolume: ' 15'
isi: 1
issue: '19'
language:
- iso: eng
month: '05'
oa: 1
oa_version: Published Version
page: 23380–23389
pmid: 1
project:
- _id: 9B8804FC-BA93-11EA-9121-9846C619BF3A
grant_number: M02889
name: Bottom-up Engineering for Thermoelectric Applications
publication: ACS Applied Materials and Interfaces
publication_identifier:
eissn:
- 1944-8252
issn:
- 1944-8244
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Bottom-up synthesis of SnTe-based thermoelectric composites
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 4359f0d1-fa6c-11eb-b949-802e58b17ae8
volume: 15
year: '2023'
...
---
_id: '13093'
abstract:
- lang: eng
text: The direct, solid state, and reversible conversion between heat and electricity
using thermoelectric devices finds numerous potential uses, especially around
room temperature. However, the relatively high material processing cost limits
their real applications. Silver selenide (Ag2Se) is one of the very few n-type
thermoelectric (TE) materials for room-temperature applications. Herein, we report
a room temperature, fast, and aqueous-phase synthesis approach to produce Ag2Se,
which can be extended to other metal chalcogenides. These materials reach TE figures
of merit (zT) of up to 0.76 at 380 K. To improve these values, bismuth sulfide
(Bi2S3) particles also prepared in an aqueous solution are incorporated into the
Ag2Se matrix. In this way, a series of Ag2Se/Bi2S3 composites with Bi2S3 wt %
of 0.5, 1.0, and 1.5 are prepared by solution blending and hot-press sintering.
The presence of Bi2S3 significantly improves the Seebeck coefficient and power
factor while at the same time decreasing the thermal conductivity with no apparent
drop in electrical conductivity. Thus, a maximum zT value of 0.96 is achieved
in the composites with 1.0 wt % Bi2S3 at 370 K. Furthermore, a high average zT
value (zTave) of 0.93 in the 300–390 K range is demonstrated.
acknowledgement: 'Open Access is funded by the Austrian Science Fund (FWF). B.N.,
M.L., Y.Z., K.X., and X.H. thank the China Scholarship Council (CSC) for the scholarship
support. C.C. received funding from the FWF “Lise Meitner Fellowship” grant agreement
M 2889-N. M.I. acknowledges the financial support from ISTA and the Werner Siemens
Foundation. ICN2 acknowledges funding from Generalitat de Catalunya 2021SGR00457
and project NANOGEN (PID2020-116093RB-C43) funded by MCIN/AEI/10.13039/501100011033/.
ICN2 was supported by the Severo Ochoa program from Spanish MCIN/AEI (Grant No.:
CEX2021-001214-S) and was funded by the CERCA Programme/Generalitat de Catalunya.
J.L. is a Serra Húnter Fellow and is grateful to the ICREA Academia program and
projects MICINN/FEDER PID2021-124572OB-C31 and 2021 SGR 01061. K.H.L. acknowledges
support from the National Natural Science Foundation of China (22208293). This study
is part of the Advanced Materials programme and was supported by MCIN with funding
from European Union NextGenerationEU (PRTR-C17.I1) and by Generalitat de Catalunya.'
article_processing_charge: No
article_type: original
author:
- first_name: Bingfei
full_name: Nan, Bingfei
last_name: 'Nan'
- first_name: Mengyao
full_name: Li, Mengyao
last_name: Li
- first_name: Yu
full_name: Zhang, Yu
last_name: Zhang
- first_name: Ke
full_name: Xiao, Ke
last_name: Xiao
- first_name: Khak Ho
full_name: Lim, Khak Ho
last_name: Lim
- first_name: Cheng
full_name: Chang, Cheng
id: 9E331C2E-9F27-11E9-AE48-5033E6697425
last_name: Chang
orcid: 0000-0002-9515-4277
- first_name: Xu
full_name: Han, Xu
last_name: Han
- first_name: Yong
full_name: Zuo, Yong
last_name: Zuo
- first_name: Junshan
full_name: Li, Junshan
last_name: Li
- first_name: Jordi
full_name: Arbiol, Jordi
last_name: Arbiol
- first_name: Jordi
full_name: Llorca, Jordi
last_name: Llorca
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
- first_name: Andreu
full_name: Cabot, Andreu
last_name: Cabot
citation:
ama: Nan B, Li M, Zhang Y, et al. Engineering of thermoelectric composites based
on silver selenide in aqueous solution and ambient temperature. ACS Applied
Electronic Materials. 2023. doi:10.1021/acsaelm.3c00055
apa: Nan, B., Li, M., Zhang, Y., Xiao, K., Lim, K. H., Chang, C., … Cabot, A. (2023).
Engineering of thermoelectric composites based on silver selenide in aqueous solution
and ambient temperature. ACS Applied Electronic Materials. American Chemical
Society. https://doi.org/10.1021/acsaelm.3c00055
chicago: Nan, Bingfei, Mengyao Li, Yu Zhang, Ke Xiao, Khak Ho Lim, Cheng Chang,
Xu Han, et al. “Engineering of Thermoelectric Composites Based on Silver Selenide
in Aqueous Solution and Ambient Temperature.” ACS Applied Electronic Materials.
American Chemical Society, 2023. https://doi.org/10.1021/acsaelm.3c00055.
ieee: B. Nan et al., “Engineering of thermoelectric composites based on silver
selenide in aqueous solution and ambient temperature,” ACS Applied Electronic
Materials. American Chemical Society, 2023.
ista: Nan B, Li M, Zhang Y, Xiao K, Lim KH, Chang C, Han X, Zuo Y, Li J, Arbiol
J, Llorca J, Ibáñez M, Cabot A. 2023. Engineering of thermoelectric composites
based on silver selenide in aqueous solution and ambient temperature. ACS Applied
Electronic Materials.
mla: Nan, Bingfei, et al. “Engineering of Thermoelectric Composites Based on Silver
Selenide in Aqueous Solution and Ambient Temperature.” ACS Applied Electronic
Materials, American Chemical Society, 2023, doi:10.1021/acsaelm.3c00055.
short: B. Nan, M. Li, Y. Zhang, K. Xiao, K.H. Lim, C. Chang, X. Han, Y. Zuo, J.
Li, J. Arbiol, J. Llorca, M. Ibáñez, A. Cabot, ACS Applied Electronic Materials
(2023).
date_created: 2023-05-28T22:01:03Z
date_published: 2023-05-05T00:00:00Z
date_updated: 2023-08-01T14:50:48Z
day: '05'
department:
- _id: MaIb
doi: 10.1021/acsaelm.3c00055
external_id:
isi:
- '000986859000001'
isi: 1
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1021/acsaelm.3c00055
month: '05'
oa: 1
oa_version: Published Version
project:
- _id: 9B8804FC-BA93-11EA-9121-9846C619BF3A
grant_number: M02889
name: Bottom-up Engineering for Thermoelectric Applications
- _id: 9B8F7476-BA93-11EA-9121-9846C619BF3A
name: 'HighTE: The Werner Siemens Laboratory for the High Throughput Discovery of
Semiconductors for Waste Heat Recovery'
publication: ACS Applied Electronic Materials
publication_identifier:
eissn:
- 2637-6113
publication_status: epub_ahead
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Engineering of thermoelectric composites based on silver selenide in aqueous
solution and ambient temperature
type: journal_article
user_id: 4359f0d1-fa6c-11eb-b949-802e58b17ae8
year: '2023'
...
---
_id: '13216'
abstract:
- lang: eng
text: Physical catalysts often have multiple sites where reactions can take place.
One prominent example is single-atom alloys, where the reactive dopant atoms can
preferentially locate in the bulk or at different sites on the surface of the
nanoparticle. However, ab initio modeling of catalysts usually only considers
one site of the catalyst, neglecting the effects of multiple sites. Here, nanoparticles
of copper doped with single-atom rhodium or palladium are modeled for the dehydrogenation
of propane. Single-atom alloy nanoparticles are simulated at 400–600 K, using
machine learning potentials trained on density functional theory calculations,
and then the occupation of different single-atom active sites is identified using
a similarity kernel. Further, the turnover frequency for all possible sites is
calculated for propane dehydrogenation to propene through microkinetic modeling
using density functional theory calculations. The total turnover frequencies of
the whole nanoparticle are then described from both the population and the individual
turnover frequency of each site. Under operating conditions, rhodium as a dopant
is found to almost exclusively occupy (111) surface sites while palladium as a
dopant occupies a greater variety of facets. Undercoordinated dopant surface sites
are found to tend to be more reactive for propane dehydrogenation compared to
the (111) surface. It is found that considering the dynamics of the single-atom
alloy nanoparticle has a profound effect on the calculated catalytic activity
of single-atom alloys by several orders of magnitude.
acknowledgement: "B.C. acknowledges resources provided by the Cambridge Tier2 system
operated by the University of Cambridge Research\r\nComputing Service funded by
EPSRC Tier-2 capital grant EP/\r\nP020259/1."
article_processing_charge: Yes (via OA deal)
article_type: original
author:
- first_name: Rhys
full_name: Bunting, Rhys
id: 91deeae8-1207-11ec-b130-c194ad5b50c6
last_name: Bunting
orcid: 0000-0001-6928-074X
- first_name: Felix
full_name: Wodaczek, Felix
id: 8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e
last_name: Wodaczek
orcid: 0009-0000-1457-795X
- first_name: Tina
full_name: Torabi, Tina
last_name: Torabi
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: 'Bunting R, Wodaczek F, Torabi T, Cheng B. Reactivity of single-atom alloy
nanoparticles: Modeling the dehydrogenation of propane. Journal of the American
Chemical Society. 2023;145(27):14894-14902. doi:10.1021/jacs.3c04030'
apa: 'Bunting, R., Wodaczek, F., Torabi, T., & Cheng, B. (2023). Reactivity
of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane. Journal
of the American Chemical Society. American Chemical Society. https://doi.org/10.1021/jacs.3c04030'
chicago: 'Bunting, Rhys, Felix Wodaczek, Tina Torabi, and Bingqing Cheng. “Reactivity
of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.”
Journal of the American Chemical Society. American Chemical Society, 2023.
https://doi.org/10.1021/jacs.3c04030.'
ieee: 'R. Bunting, F. Wodaczek, T. Torabi, and B. Cheng, “Reactivity of single-atom
alloy nanoparticles: Modeling the dehydrogenation of propane,” Journal of the
American Chemical Society, vol. 145, no. 27. American Chemical Society, pp.
14894–14902, 2023.'
ista: 'Bunting R, Wodaczek F, Torabi T, Cheng B. 2023. Reactivity of single-atom
alloy nanoparticles: Modeling the dehydrogenation of propane. Journal of the American
Chemical Society. 145(27), 14894–14902.'
mla: 'Bunting, Rhys, et al. “Reactivity of Single-Atom Alloy Nanoparticles: Modeling
the Dehydrogenation of Propane.” Journal of the American Chemical Society,
vol. 145, no. 27, American Chemical Society, 2023, pp. 14894–902, doi:10.1021/jacs.3c04030.'
short: R. Bunting, F. Wodaczek, T. Torabi, B. Cheng, Journal of the American Chemical
Society 145 (2023) 14894–14902.
date_created: 2023-07-12T09:16:40Z
date_published: 2023-06-30T00:00:00Z
date_updated: 2023-10-11T08:45:10Z
day: '30'
ddc:
- '540'
department:
- _id: MaIb
- _id: BiCh
doi: 10.1021/jacs.3c04030
external_id:
isi:
- '001020623900001'
pmid:
- '37390457'
file:
- access_level: open_access
checksum: e07d5323f9c0e5cbd1ad6453f29440ab
content_type: application/pdf
creator: cchlebak
date_created: 2023-07-12T10:22:04Z
date_updated: 2023-07-12T10:22:04Z
file_id: '13219'
file_name: 2023_JACS_Bunting.pdf
file_size: 3155843
relation: main_file
success: 1
file_date_updated: 2023-07-12T10:22:04Z
has_accepted_license: '1'
intvolume: ' 145'
isi: 1
issue: '27'
keyword:
- Colloid and Surface Chemistry
- Biochemistry
- General Chemistry
- Catalysis
language:
- iso: eng
month: '06'
oa: 1
oa_version: Published Version
page: 14894-14902
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
status: public
title: 'Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation
of propane'
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
volume: 145
year: '2023'
...
---
_id: '13235'
abstract:
- lang: eng
text: AgSbSe2 is a promising thermoelectric (TE) p-type material for applications
in the middle-temperature range. AgSbSe2 is characterized by relatively low thermal
conductivities and high Seebeck coefficients, but its main limitation is moderate
electrical conductivity. Herein, we detail an efficient and scalable hot-injection
synthesis route to produce AgSbSe2 nanocrystals (NCs). To increase the carrier
concentration and improve the electrical conductivity, these NCs are doped with
Sn2+ on Sb3+ sites. Upon processing, the Sn2+ chemical state is conserved using
a reducing NaBH4 solution to displace the organic ligand and anneal the material
under a forming gas flow. The TE properties of the dense materials obtained from
the consolidation of the NCs using a hot pressing are then characterized. The
presence of Sn2+ ions replacing Sb3+ significantly increases the charge carrier
concentration and, consequently, the electrical conductivity. Opportunely, the
measured Seebeck coefficient varied within a small range upon Sn doping. The excellent
performance obtained when Sn2+ ions are prevented from oxidation is rationalized
by modeling the system. Calculated band structures disclosed that Sn doping induces
convergence of the AgSbSe2 valence bands, accounting for an enhanced electronic
effective mass. The dramatically enhanced carrier transport leads to a maximized
power factor for AgSb0.98Sn0.02Se2 of 0.63 mW m–1 K–2 at 640 K. Thermally, phonon
scattering is significantly enhanced in the NC-based materials, yielding an ultralow
thermal conductivity of 0.3 W mK–1 at 666 K. Overall, a record-high figure of
merit (zT) is obtained at 666 K for AgSb0.98Sn0.02Se2 at zT = 1.37, well above
the values obtained for undoped AgSbSe2, at zT = 0.58 and state-of-art Pb- and
Te-free materials, which makes AgSb0.98Sn0.02Se2 an excellent p-type candidate
for medium-temperature TE applications.
acknowledgement: Y.L. acknowledges funding from the National Natural Science Foundation
of China (NSFC) (Grants No. 22209034), the Innovation and Entrepreneurship Project
of Overseas Returnees in Anhui Province (Grant No. 2022LCX002). K.H.L. acknowledges
financial support from the National Natural Science Foundation of China (Grant No.
22208293). Y.Z. acknowledges support from the SBIR program NanoOhmics. J.L. is grateful
for the project supported by the Natural Science Foundation of Sichuan (2022NSFSC1229).
M.I. acknowledges financial support from ISTA and the Werner Siemens Foundation.
article_processing_charge: No
article_type: original
author:
- first_name: Yu
full_name: Liu, Yu
id: 2A70014E-F248-11E8-B48F-1D18A9856A87
last_name: Liu
orcid: 0000-0001-7313-6740
- first_name: Mingquan
full_name: Li, Mingquan
last_name: Li
- first_name: Shanhong
full_name: Wan, Shanhong
last_name: Wan
- first_name: Khak Ho
full_name: Lim, Khak Ho
last_name: Lim
- first_name: Yu
full_name: Zhang, Yu
last_name: Zhang
- first_name: Mengyao
full_name: Li, Mengyao
last_name: Li
- first_name: Junshan
full_name: Li, Junshan
last_name: Li
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
- first_name: Min
full_name: Hong, Min
last_name: Hong
- first_name: Andreu
full_name: Cabot, Andreu
last_name: Cabot
citation:
ama: 'Liu Y, Li M, Wan S, et al. Surface chemistry and band engineering in AgSbSe₂:
Toward high thermoelectric performance. ACS Nano. 2023;17(12):11923–11934.
doi:10.1021/acsnano.3c03541'
apa: 'Liu, Y., Li, M., Wan, S., Lim, K. H., Zhang, Y., Li, M., … Cabot, A. (2023).
Surface chemistry and band engineering in AgSbSe₂: Toward high thermoelectric
performance. ACS Nano. American Chemical Society. https://doi.org/10.1021/acsnano.3c03541'
chicago: 'Liu, Yu, Mingquan Li, Shanhong Wan, Khak Ho Lim, Yu Zhang, Mengyao Li,
Junshan Li, Maria Ibáñez, Min Hong, and Andreu Cabot. “Surface Chemistry and Band
Engineering in AgSbSe₂: Toward High Thermoelectric Performance.” ACS Nano.
American Chemical Society, 2023. https://doi.org/10.1021/acsnano.3c03541.'
ieee: 'Y. Liu et al., “Surface chemistry and band engineering in AgSbSe₂:
Toward high thermoelectric performance,” ACS Nano, vol. 17, no. 12. American
Chemical Society, pp. 11923–11934, 2023.'
ista: 'Liu Y, Li M, Wan S, Lim KH, Zhang Y, Li M, Li J, Ibáñez M, Hong M, Cabot
A. 2023. Surface chemistry and band engineering in AgSbSe₂: Toward high thermoelectric
performance. ACS Nano. 17(12), 11923–11934.'
mla: 'Liu, Yu, et al. “Surface Chemistry and Band Engineering in AgSbSe₂: Toward
High Thermoelectric Performance.” ACS Nano, vol. 17, no. 12, American Chemical
Society, 2023, pp. 11923–11934, doi:10.1021/acsnano.3c03541.'
short: Y. Liu, M. Li, S. Wan, K.H. Lim, Y. Zhang, M. Li, J. Li, M. Ibáñez, M. Hong,
A. Cabot, ACS Nano 17 (2023) 11923–11934.
date_created: 2023-07-16T22:01:11Z
date_published: 2023-06-13T00:00:00Z
date_updated: 2023-08-02T06:29:55Z
day: '13'
department:
- _id: MaIb
doi: 10.1021/acsnano.3c03541
external_id:
isi:
- '001008564800001'
pmid:
- '37310395'
intvolume: ' 17'
isi: 1
issue: '12'
language:
- iso: eng
month: '06'
oa_version: None
page: 11923–11934
pmid: 1
project:
- _id: 9B8F7476-BA93-11EA-9121-9846C619BF3A
name: 'HighTE: The Werner Siemens Laboratory for the High Throughput Discovery of
Semiconductors for Waste Heat Recovery'
publication: ACS Nano
publication_identifier:
eissn:
- 1936-086X
issn:
- 1936-0851
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'Surface chemistry and band engineering in AgSbSe₂: Toward high thermoelectric
performance'
type: journal_article
user_id: 4359f0d1-fa6c-11eb-b949-802e58b17ae8
volume: 17
year: '2023'
...
---
_id: '13968'
abstract:
- lang: eng
text: The use of multimodal readout mechanisms next to label-free real-time monitoring
of biomolecular interactions can provide valuable insight into surface-based reaction
mechanisms. To this end, the combination of an electrolyte-gated field-effect
transistor (EG-FET) with a fiber optic-coupled surface plasmon resonance (FO-SPR)
probe serving as gate electrode has been investigated to deconvolute surface mass
and charge density variations associated to surface reactions. However, applying
an electrochemical potential on such gold-coated FO-SPR gate electrodes can induce
gradual morphological changes of the thin gold film, leading to an irreversible
blue-shift of the SPR wavelength and a substantial signal drift. We show that
mild annealing leads to optical and electronic signal stabilization (20-fold lower
signal drift than as-sputtered fiber optic gates) and improved overall analytical
performance characteristics. The thermal treatment prevents morphological changes
of the thin gold-film occurring during operation, hence providing reliable and
stable data immediately upon gate voltage application. Thus, the readout output
of both transducing principles, the optical FO-SPR and electronic EG-FET, stays
constant throughout the whole sensing time-window and the long-term effect of
thermal treatment is also improved, providing stable signals even after 1 year
of storage. Annealing should therefore be considered a necessary modification
for applying fiber optic gate electrodes in real-time multimodal investigations
of surface reactions at the solid-liquid interface.
acknowledged_ssus:
- _id: EM-Fac
acknowledgement: "This project has received funding from the European Union’s Horizon
2020 Research and Innovation Programme under the Marie Skłodowska-Curie grant agreement
No. 813863–BORGES. We further thank the office of the Federal Government of Lower
Austria, K3-Group–Culture, Science and Education, for their financial support as
part of the project “Responsive Wound Dressing”. We gratefully acknowledge the financial
support from the Austrian Research Promotion Agency (FFG; 888067).\r\nWe thank the
Electron Microscopy Facility at IST Austria for their support with sputter coating
the FO tips and Bernhard Pichler from AIT for software development to facilitate
data evaluation."
article_number: '1202132'
article_processing_charge: Yes
article_type: original
author:
- first_name: Roger
full_name: Hasler, Roger
last_name: Hasler
- first_name: Marie Helene
full_name: Steger-Polt, Marie Helene
last_name: Steger-Polt
- first_name: Ciril
full_name: Reiner-Rozman, Ciril
last_name: Reiner-Rozman
- first_name: Stefan
full_name: Fossati, Stefan
last_name: Fossati
- first_name: Seungho
full_name: Lee, Seungho
id: BB243B88-D767-11E9-B658-BC13E6697425
last_name: Lee
orcid: 0000-0002-6962-8598
- first_name: Patrik
full_name: Aspermair, Patrik
last_name: Aspermair
- first_name: Christoph
full_name: Kleber, Christoph
last_name: Kleber
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
- first_name: Jakub
full_name: Dostalek, Jakub
last_name: Dostalek
- first_name: Wolfgang
full_name: Knoll, Wolfgang
last_name: Knoll
citation:
ama: 'Hasler R, Steger-Polt MH, Reiner-Rozman C, et al. Optical and electronic signal
stabilization of plasmonic fiber optic gate electrodes: Towards improved real-time
dual-mode biosensing. Frontiers in Physics. 2023;11. doi:10.3389/fphy.2023.1202132'
apa: 'Hasler, R., Steger-Polt, M. H., Reiner-Rozman, C., Fossati, S., Lee, S., Aspermair,
P., … Knoll, W. (2023). Optical and electronic signal stabilization of plasmonic
fiber optic gate electrodes: Towards improved real-time dual-mode biosensing.
Frontiers in Physics. Frontiers. https://doi.org/10.3389/fphy.2023.1202132'
chicago: 'Hasler, Roger, Marie Helene Steger-Polt, Ciril Reiner-Rozman, Stefan Fossati,
Seungho Lee, Patrik Aspermair, Christoph Kleber, Maria Ibáñez, Jakub Dostalek,
and Wolfgang Knoll. “Optical and Electronic Signal Stabilization of Plasmonic
Fiber Optic Gate Electrodes: Towards Improved Real-Time Dual-Mode Biosensing.”
Frontiers in Physics. Frontiers, 2023. https://doi.org/10.3389/fphy.2023.1202132.'
ieee: 'R. Hasler et al., “Optical and electronic signal stabilization of
plasmonic fiber optic gate electrodes: Towards improved real-time dual-mode biosensing,”
Frontiers in Physics, vol. 11. Frontiers, 2023.'
ista: 'Hasler R, Steger-Polt MH, Reiner-Rozman C, Fossati S, Lee S, Aspermair P,
Kleber C, Ibáñez M, Dostalek J, Knoll W. 2023. Optical and electronic signal stabilization
of plasmonic fiber optic gate electrodes: Towards improved real-time dual-mode
biosensing. Frontiers in Physics. 11, 1202132.'
mla: 'Hasler, Roger, et al. “Optical and Electronic Signal Stabilization of Plasmonic
Fiber Optic Gate Electrodes: Towards Improved Real-Time Dual-Mode Biosensing.”
Frontiers in Physics, vol. 11, 1202132, Frontiers, 2023, doi:10.3389/fphy.2023.1202132.'
short: R. Hasler, M.H. Steger-Polt, C. Reiner-Rozman, S. Fossati, S. Lee, P. Aspermair,
C. Kleber, M. Ibáñez, J. Dostalek, W. Knoll, Frontiers in Physics 11 (2023).
date_created: 2023-08-06T22:01:11Z
date_published: 2023-07-14T00:00:00Z
date_updated: 2023-12-13T12:04:10Z
day: '14'
ddc:
- '530'
department:
- _id: MaIb
doi: 10.3389/fphy.2023.1202132
external_id:
isi:
- '001038636400001'
file:
- access_level: open_access
checksum: fb36dda665e57bab006a000bf0faacd5
content_type: application/pdf
creator: dernst
date_created: 2023-08-07T07:48:11Z
date_updated: 2023-08-07T07:48:11Z
file_id: '13978'
file_name: 2023_FrontiersPhysics_Hasler.pdf
file_size: 2421758
relation: main_file
success: 1
file_date_updated: 2023-08-07T07:48:11Z
has_accepted_license: '1'
intvolume: ' 11'
isi: 1
language:
- iso: eng
month: '07'
oa: 1
oa_version: Published Version
publication: Frontiers in Physics
publication_identifier:
eissn:
- 2296-424X
publication_status: published
publisher: Frontiers
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'Optical and electronic signal stabilization of plasmonic fiber optic gate
electrodes: Towards improved real-time dual-mode biosensing'
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 11
year: '2023'
...
---
_id: '12113'
abstract:
- lang: eng
text: The power factor of poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate)
(PEDOT:PSS) film can be significantly improved by optimizing the oxidation level
of the film in oxidation and reduction processes. However, precise control over
the oxidation and reduction effects in PEDOT:PSS remains a challenge, which greatly
sacrifices both S and σ. Here, we propose a two-step post-treatment using a mixture
of ethylene glycol (EG) and Arginine (Arg) and sulfuric acid (H2SO4) in sequence
to engineer high-performance PEDOT:PSS thermoelectric films. The high-polarity
EG dopant removes the excess non-ionized PSS and induces benzenoid-to-quinoid
conformational change in the PEDOT:PSS films. In particular, basic amino acid
Arg tunes the oxidation level of PEDOT:PSS and prevents the films from over-oxidation
during H2SO4 post-treatment, leading to increased S. The following H2SO4 post-treatment
further induces highly orientated lamellar stacking microstructures to increase
σ, yielding a maximum power factor of 170.6 μW m−1 K−2 at 460 K. Moreover, a novel
trigonal-shape thermoelectric device is designed and assembled by the as-prepared
PEDOT:PSS films in order to harvest heat via a vertical temperature gradient.
An output power density of 33 μW cm−2 is generated at a temperature difference
of 40 K, showing the potential application for low-grade wearable electronic devices.
acknowledgement: Scientific Research Program Funded by Shaanxi Provincial Education
Department (Program No.22JY012), Natural Science Basic Research Program of Shaanxi
(Grant No.2022JZ-31), Young Talent fund of University Association for Science and
Technology in Shaanxi, China (Grant No.20210411), China Postdoctoral Science Foundation
(Grant No. 2021M692621), the Foundation of Shaanxi University of Science & Technology
(Grant No. 2017GBJ-03), Open Foundation of Key Laboratory of Auxiliary Chemistry
and Technology for Chemical Industry, Ministry of Education, Shaanxi University
of Science and Technology (Grant No. KFKT2022-15), and Open Foundation of Shaanxi
Collaborative Innovation Center of Industrial Auxiliary Chemistry and Technology,
Shaanxi University of Science and Technology (Grant No. KFKT2022-15).
article_number: '156101'
article_processing_charge: No
article_type: original
author:
- first_name: Li
full_name: Zhang, Li
last_name: Zhang
- first_name: Xingyu
full_name: Liu, Xingyu
last_name: Liu
- first_name: Ting
full_name: Wu, Ting
last_name: Wu
- first_name: Shengduo
full_name: Xu, Shengduo
id: 12ab8624-4c8a-11ec-9e11-e1ac2438f22f
last_name: Xu
- first_name: Guoquan
full_name: Suo, Guoquan
last_name: Suo
- first_name: Xiaohui
full_name: Ye, Xiaohui
last_name: Ye
- first_name: Xiaojiang
full_name: Hou, Xiaojiang
last_name: Hou
- first_name: Yanling
full_name: Yang, Yanling
last_name: Yang
- first_name: Qingfeng
full_name: Liu, Qingfeng
last_name: Liu
- first_name: Hongqiang
full_name: Wang, Hongqiang
last_name: Wang
citation:
ama: Zhang L, Liu X, Wu T, et al. Two-step post-treatment to deliver high performance
thermoelectric device with vertical temperature gradient. Applied Surface Science.
2023;613. doi:10.1016/j.apsusc.2022.156101
apa: Zhang, L., Liu, X., Wu, T., Xu, S., Suo, G., Ye, X., … Wang, H. (2023). Two-step
post-treatment to deliver high performance thermoelectric device with vertical
temperature gradient. Applied Surface Science. Elsevier. https://doi.org/10.1016/j.apsusc.2022.156101
chicago: Zhang, Li, Xingyu Liu, Ting Wu, Shengduo Xu, Guoquan Suo, Xiaohui Ye, Xiaojiang
Hou, Yanling Yang, Qingfeng Liu, and Hongqiang Wang. “Two-Step Post-Treatment
to Deliver High Performance Thermoelectric Device with Vertical Temperature Gradient.”
Applied Surface Science. Elsevier, 2023. https://doi.org/10.1016/j.apsusc.2022.156101.
ieee: L. Zhang et al., “Two-step post-treatment to deliver high performance
thermoelectric device with vertical temperature gradient,” Applied Surface
Science, vol. 613. Elsevier, 2023.
ista: Zhang L, Liu X, Wu T, Xu S, Suo G, Ye X, Hou X, Yang Y, Liu Q, Wang H. 2023.
Two-step post-treatment to deliver high performance thermoelectric device with
vertical temperature gradient. Applied Surface Science. 613, 156101.
mla: Zhang, Li, et al. “Two-Step Post-Treatment to Deliver High Performance Thermoelectric
Device with Vertical Temperature Gradient.” Applied Surface Science, vol.
613, 156101, Elsevier, 2023, doi:10.1016/j.apsusc.2022.156101.
short: L. Zhang, X. Liu, T. Wu, S. Xu, G. Suo, X. Ye, X. Hou, Y. Yang, Q. Liu, H.
Wang, Applied Surface Science 613 (2023).
date_created: 2023-01-12T11:55:02Z
date_published: 2023-03-15T00:00:00Z
date_updated: 2023-08-14T11:47:06Z
day: '15'
department:
- _id: MaIb
doi: 10.1016/j.apsusc.2022.156101
external_id:
isi:
- '000911497000001'
intvolume: ' 613'
isi: 1
keyword:
- Surfaces
- Coatings and Films
- Condensed Matter Physics
- Surfaces and Interfaces
- General Physics and Astronomy
- General Chemistry
language:
- iso: eng
month: '03'
oa_version: None
publication: Applied Surface Science
publication_identifier:
issn:
- 0169-4332
publication_status: epub_ahead
publisher: Elsevier
quality_controlled: '1'
scopus_import: '1'
status: public
title: Two-step post-treatment to deliver high performance thermoelectric device with
vertical temperature gradient
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 613
year: '2023'
...
---
_id: '12331'
abstract:
- lang: eng
text: High carrier mobility is critical to improving thermoelectric performance
over a broad temperature range. However, traditional doping inevitably deteriorates
carrier mobility. Herein, we develop a strategy for fine tuning of defects to
improve carrier mobility. To begin, n-type PbTe is created by compensating for
the intrinsic Pb vacancy in bare PbTe. Excess Pb2+ reduces vacancy scattering,
resulting in a high carrier mobility of ∼3400 cm2 V–1 s–1. Then, excess Ag is
introduced to compensate for the remaining intrinsic Pb vacancies. We find that
excess Ag exhibits a dynamic doping process with increasing temperatures, increasing
both the carrier concentration and carrier mobility throughout a wide temperature
range; specifically, an ultrahigh carrier mobility ∼7300 cm2 V–1 s–1 is obtained
for Pb1.01Te + 0.002Ag at 300 K. Moreover, the dynamic doping-induced high carrier
concentration suppresses the bipolar thermal conductivity at high temperatures.
The final step is using iodine to optimize the carrier concentration to ∼1019
cm–3. Ultimately, a maximum ZT value of ∼1.5 and a large average ZTave value of
∼1.0 at 300–773 K are obtained for Pb1.01Te0.998I0.002 + 0.002Ag. These findings
demonstrate that fine tuning of defects with <0.5% impurities can remarkably enhance
carrier mobility and improve thermoelectric performance.
acknowledgement: The National Key Research and Development Program of China (2018YFA0702100),
the Basic Science Center Project of the National Natural Science Foundation of China
(51788104), the National Natural Science Foundation of China (51571007 and 51772012),
the Beijing Natural Science Foundation (JQ18004), the 111 Project (B17002), the
National Science Fund for Distinguished Young Scholars (51925101), and the FWF “Lise
Meitner Fellowship” (grant agreement M2889-N). Open Access is funded by the Austrian
Science Fund (FWF).
article_processing_charge: No
article_type: original
author:
- first_name: Siqi
full_name: Wang, Siqi
last_name: Wang
- first_name: Cheng
full_name: Chang, Cheng
id: 9E331C2E-9F27-11E9-AE48-5033E6697425
last_name: Chang
orcid: 0000-0002-9515-4277
- first_name: Shulin
full_name: Bai, Shulin
last_name: Bai
- first_name: Bingchao
full_name: Qin, Bingchao
last_name: Qin
- first_name: Yingcai
full_name: Zhu, Yingcai
last_name: Zhu
- first_name: Shaoping
full_name: Zhan, Shaoping
last_name: Zhan
- first_name: Junqing
full_name: Zheng, Junqing
last_name: Zheng
- first_name: Shuwei
full_name: Tang, Shuwei
last_name: Tang
- first_name: Li Dong
full_name: Zhao, Li Dong
last_name: Zhao
citation:
ama: Wang S, Chang C, Bai S, et al. Fine tuning of defects enables high carrier
mobility and enhanced thermoelectric performance of n-type PbTe. Chemistry
of Materials. 2023;35(2):755-763. doi:10.1021/acs.chemmater.2c03542
apa: Wang, S., Chang, C., Bai, S., Qin, B., Zhu, Y., Zhan, S., … Zhao, L. D. (2023).
Fine tuning of defects enables high carrier mobility and enhanced thermoelectric
performance of n-type PbTe. Chemistry of Materials. American Chemical Society.
https://doi.org/10.1021/acs.chemmater.2c03542
chicago: Wang, Siqi, Cheng Chang, Shulin Bai, Bingchao Qin, Yingcai Zhu, Shaoping
Zhan, Junqing Zheng, Shuwei Tang, and Li Dong Zhao. “Fine Tuning of Defects Enables
High Carrier Mobility and Enhanced Thermoelectric Performance of N-Type PbTe.”
Chemistry of Materials. American Chemical Society, 2023. https://doi.org/10.1021/acs.chemmater.2c03542.
ieee: S. Wang et al., “Fine tuning of defects enables high carrier mobility
and enhanced thermoelectric performance of n-type PbTe,” Chemistry of Materials,
vol. 35, no. 2. American Chemical Society, pp. 755–763, 2023.
ista: Wang S, Chang C, Bai S, Qin B, Zhu Y, Zhan S, Zheng J, Tang S, Zhao LD. 2023.
Fine tuning of defects enables high carrier mobility and enhanced thermoelectric
performance of n-type PbTe. Chemistry of Materials. 35(2), 755–763.
mla: Wang, Siqi, et al. “Fine Tuning of Defects Enables High Carrier Mobility and
Enhanced Thermoelectric Performance of N-Type PbTe.” Chemistry of Materials,
vol. 35, no. 2, American Chemical Society, 2023, pp. 755–63, doi:10.1021/acs.chemmater.2c03542.
short: S. Wang, C. Chang, S. Bai, B. Qin, Y. Zhu, S. Zhan, J. Zheng, S. Tang, L.D.
Zhao, Chemistry of Materials 35 (2023) 755–763.
date_created: 2023-01-22T23:00:55Z
date_published: 2023-01-24T00:00:00Z
date_updated: 2023-08-14T12:57:44Z
day: '24'
ddc:
- '540'
department:
- _id: MaIb
doi: 10.1021/acs.chemmater.2c03542
external_id:
isi:
- '000914749700001'
file:
- access_level: open_access
checksum: b21dca2aa7a80c068bc256bdd1fea9df
content_type: application/pdf
creator: dernst
date_created: 2023-08-14T12:57:25Z
date_updated: 2023-08-14T12:57:25Z
file_id: '14055'
file_name: 2023_ChemistryMaterials_Wang.pdf
file_size: 2961043
relation: main_file
success: 1
file_date_updated: 2023-08-14T12:57:25Z
has_accepted_license: '1'
intvolume: ' 35'
isi: 1
issue: '2'
language:
- iso: eng
month: '01'
oa: 1
oa_version: Published Version
page: 755-763
project:
- _id: 9B8804FC-BA93-11EA-9121-9846C619BF3A
grant_number: M02889
name: Bottom-up Engineering for Thermoelectric Applications
publication: Chemistry of Materials
publication_identifier:
eissn:
- 1520-5002
issn:
- 0897-4756
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Fine tuning of defects enables high carrier mobility and enhanced thermoelectric
performance of n-type PbTe
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 35
year: '2023'
...
---
_id: '12829'
abstract:
- lang: eng
text: The deployment of direct formate fuel cells (DFFCs) relies on the development
of active and stable catalysts for the formate oxidation reaction (FOR). Palladium,
providing effective full oxidation of formate to CO2, has been widely used as
FOR catalyst, but it suffers from low stability, moderate activity, and high cost.
Herein, we detail a colloidal synthesis route for the incorporation of P on Pd2Sn
nanoparticles. These nanoparticles are dispersed on carbon black and the obtained
composite is used as electrocatalytic material for the FOR. The Pd2Sn0.8P-based
electrodes present outstanding catalytic activities with record mass current densities
up to 10.0 A mgPd-1, well above those of Pd1.6Sn/C reference electrode. These
high current densities are further enhanced by increasing the temperature from
25 °C to 40 °C. The Pd2Sn0.8P electrode also allows for slowing down the rapid
current decay that generally happens during operation and can be rapidly re-activated
through potential cycling. The excellent catalytic performance obtained is rationalized
using density functional theory (DFT) calculations.
acknowledgement: 'This work was carried out within the framework of the project Combenergy,
PID2019-105490RB-C32, financed by the Spanish MCIN/AEI/10.13039/501100011033. ICN2
is supported by the Severo Ochoa program from Spanish MCIN / AEI (Grant No.: CEX2021-001214-S).
IREC and ICN2 are funded by the CERCA Programme from the Generalitat de Catalunya.
Part of the present work has been performed in the frameworks of the Universitat
de Barcelona Nanoscience PhD program. ICN2 acknowledges funding from Generalitat
de Catalunya 2021SGR00457. This study was supported by MCIN with funding from European
Union NextGenerationEU (PRTR-C17.I1) and Generalitat de Catalunya. The authors thank
the support from the project NANOGEN (PID2020-116093RB-C43), funded by MCIN/ AEI/10.13039/501100011033/
and by “ERDF A way of making Europe”, by the European Union. The project on which
these results are based has received funding from the European Union''s Horizon
2020 research and innovation programme under Marie Skłodowska-Curie grant agreement
No. 801342 (Tecniospring INDUSTRY) and the Government of Catalonia''s Agency for
Business Competitiveness (ACCIÓ). J. Li is grateful for the project supported by
the Natural Science Foundation of Sichuan (2022NSFSC1229). M.I. acknowledges funding
by ISTA and the Werner Siemens Foundation.'
article_number: '117369'
article_processing_charge: No
article_type: original
author:
- first_name: Guillem
full_name: Montaña-Mora, Guillem
last_name: Montaña-Mora
- first_name: Xueqiang
full_name: Qi, Xueqiang
last_name: Qi
- first_name: Xiang
full_name: Wang, Xiang
last_name: Wang
- first_name: Jesus
full_name: Chacón-Borrero, Jesus
last_name: Chacón-Borrero
- first_name: Paulina R.
full_name: Martinez-Alanis, Paulina R.
last_name: Martinez-Alanis
- first_name: Xiaoting
full_name: Yu, Xiaoting
last_name: Yu
- first_name: Junshan
full_name: Li, Junshan
last_name: Li
- first_name: Qian
full_name: Xue, Qian
last_name: Xue
- first_name: Jordi
full_name: Arbiol, Jordi
last_name: Arbiol
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
- first_name: Andreu
full_name: Cabot, Andreu
last_name: Cabot
citation:
ama: Montaña-Mora G, Qi X, Wang X, et al. Phosphorous incorporation into palladium
tin nanoparticles for the electrocatalytic formate oxidation reaction. Journal
of Electroanalytical Chemistry. 2023;936. doi:10.1016/j.jelechem.2023.117369
apa: Montaña-Mora, G., Qi, X., Wang, X., Chacón-Borrero, J., Martinez-Alanis, P.
R., Yu, X., … Cabot, A. (2023). Phosphorous incorporation into palladium tin nanoparticles
for the electrocatalytic formate oxidation reaction. Journal of Electroanalytical
Chemistry. Elsevier. https://doi.org/10.1016/j.jelechem.2023.117369
chicago: Montaña-Mora, Guillem, Xueqiang Qi, Xiang Wang, Jesus Chacón-Borrero, Paulina
R. Martinez-Alanis, Xiaoting Yu, Junshan Li, et al. “Phosphorous Incorporation
into Palladium Tin Nanoparticles for the Electrocatalytic Formate Oxidation Reaction.”
Journal of Electroanalytical Chemistry. Elsevier, 2023. https://doi.org/10.1016/j.jelechem.2023.117369.
ieee: G. Montaña-Mora et al., “Phosphorous incorporation into palladium tin
nanoparticles for the electrocatalytic formate oxidation reaction,” Journal
of Electroanalytical Chemistry, vol. 936. Elsevier, 2023.
ista: Montaña-Mora G, Qi X, Wang X, Chacón-Borrero J, Martinez-Alanis PR, Yu X,
Li J, Xue Q, Arbiol J, Ibáñez M, Cabot A. 2023. Phosphorous incorporation into
palladium tin nanoparticles for the electrocatalytic formate oxidation reaction.
Journal of Electroanalytical Chemistry. 936, 117369.
mla: Montaña-Mora, Guillem, et al. “Phosphorous Incorporation into Palladium Tin
Nanoparticles for the Electrocatalytic Formate Oxidation Reaction.” Journal
of Electroanalytical Chemistry, vol. 936, 117369, Elsevier, 2023, doi:10.1016/j.jelechem.2023.117369.
short: G. Montaña-Mora, X. Qi, X. Wang, J. Chacón-Borrero, P.R. Martinez-Alanis,
X. Yu, J. Li, Q. Xue, J. Arbiol, M. Ibáñez, A. Cabot, Journal of Electroanalytical
Chemistry 936 (2023).
date_created: 2023-04-16T22:01:06Z
date_published: 2023-05-01T00:00:00Z
date_updated: 2023-10-04T11:52:33Z
day: '01'
department:
- _id: MaIb
doi: 10.1016/j.jelechem.2023.117369
external_id:
isi:
- '000967060900001'
intvolume: ' 936'
isi: 1
language:
- iso: eng
month: '05'
oa_version: None
project:
- _id: 9B8F7476-BA93-11EA-9121-9846C619BF3A
name: 'HighTE: The Werner Siemens Laboratory for the High Throughput Discovery of
Semiconductors for Waste Heat Recovery'
publication: Journal of Electroanalytical Chemistry
publication_identifier:
issn:
- 1572-6657
publication_status: published
publisher: Elsevier
quality_controlled: '1'
scopus_import: '1'
status: public
title: Phosphorous incorporation into palladium tin nanoparticles for the electrocatalytic
formate oxidation reaction
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 936
year: '2023'
...
---
_id: '12832'
abstract:
- lang: eng
text: The development of cost-effective, high-activity and stable bifunctional catalysts
for the oxygen reduction and evolution reactions (ORR/OER) is essential for zinc–air
batteries (ZABs) to reach the market. Such catalysts must contain multiple adsorption/reaction
sites to cope with the high demands of reversible oxygen electrodes. Herein, we
propose a high entropy alloy (HEA) based on relatively abundant elements as a
bifunctional ORR/OER catalyst. More specifically, we detail the synthesis of a
CrMnFeCoNi HEA through a low-temperature solution-based approach. Such HEA displays
superior OER performance with an overpotential of 265 mV at a current density
of 10 mA/cm2, and a 37.9 mV/dec Tafel slope, well above the properties of a standard
commercial catalyst based on RuO2. This high performance is partially explained
by the presence of twinned defects, the incidence of large lattice distortions,
and the electronic synergy between the different components, being Cr key to decreasing
the energy barrier of the OER rate-determining step. CrMnFeCoNi also displays
superior ORR performance with a half-potential of 0.78 V and an onset potential
of 0.88 V, comparable with commercial Pt/C. The potential gap (Egap) between the
OER overpotential and the ORR half-potential of CrMnFeCoNi is just 0.734 V. Taking
advantage of these outstanding properties, ZABs are assembled using the CrMnFeCoNi
HEA as air cathode and a zinc foil as the anode. The assembled cells provide an
open-circuit voltage of 1.489 V, i.e. 90% of its theoretical limit (1.66 V), a
peak power density of 116.5 mW/cm2, and a specific capacity of 836 mAh/g that
stays stable for more than 10 days of continuous cycling, i.e. 720 cycles @ 8
mA/cm2 and 16.6 days of continuous cycling, i.e. 1200 cycles @ 5 mA/cm2.
acknowledged_ssus:
- _id: EM-Fac
acknowledgement: 'The authors thank the support from the project COMBENERGY, PID2019-105490RB-C32,
from the Spanish Ministerio de Ciencia e Innovación. The authors acknowledge funding
from Generalitat de Catalunya 2021 SGR 01581 and 2021 SGR 00457. ICN2 acknowledges
the Severo Ochoa program from Spanish MINECO (Grant No. SEV-2017-0706). IREC and
ICN2 are funded by the CERCA Programme from the Generalitat de Catalunya. ICN2 is
supported by the Severo Ochoa program from Spanish MCIN / AEI (Grant No.: CEX2021-001214-S).
ICN2 acknowledges funding from Generalitat de Catalunya 2017 SGR 327. This study
was supported by MCIN with funding from European Union NextGenerationEU (PRTR-C17.I1)
and Generalitat de Catalunya. The authors thank the support from the project NANOGEN
(PID2020-116093RB-C43), funded by MCIN/ AEI/10.13039/501100011033/ and by “ERDF
A way of making Europe”, by the “European Union”. Part of the present work has been
performed in the frameworks of Universitat de Barcelona Nanoscience PhD program.
This research was supported by the Scientific Service Units (SSU) of IST Austria
through resources provided by Electron Microscopy Facility (EMF). S. Lee. and M.
Ibáñez acknowledge funding by IST Austria and the Werner Siemens Foundation. J.
Llorca is a Serra Húnter Fellow and is grateful to ICREA Academia program and projects
MICINN/FEDER PID2021-124572OB-C31 and GC 2017 SGR 128. L. L.Yang thanks the China
Scholarship Council (CSC) for the scholarship support (202008130132). Z. F. Liang
acknowledges funding from MINECO SO-FPT PhD grant (SEV-2013-0295-17-1). J. W. Chen
and Y. Xu thank the support from The Key Research and Development Program of Hebei
Province (No. 20314305D) and the cooperative scientific research project of the
“Chunhui Program” of the Ministry of Education (2018-7). This work was supported
by the Natural Science Foundation of Sichuan province (NSFSC) and funded by the
Science and Technology Department of Sichuan Province (2022NSFSC1229).'
article_processing_charge: No
article_type: original
author:
- first_name: Ren
full_name: He, Ren
last_name: He
- first_name: Linlin
full_name: Yang, Linlin
last_name: Yang
- first_name: Yu
full_name: Zhang, Yu
last_name: Zhang
- first_name: Xiang
full_name: Wang, Xiang
last_name: Wang
- first_name: Seungho
full_name: Lee, Seungho
id: BB243B88-D767-11E9-B658-BC13E6697425
last_name: Lee
orcid: 0000-0002-6962-8598
- first_name: Ting
full_name: Zhang, Ting
last_name: Zhang
- first_name: Lingxiao
full_name: Li, Lingxiao
last_name: Li
- first_name: Zhifu
full_name: Liang, Zhifu
last_name: Liang
- first_name: Jingwei
full_name: Chen, Jingwei
last_name: Chen
- first_name: Junshan
full_name: Li, Junshan
last_name: Li
- first_name: Ahmad
full_name: Ostovari Moghaddam, Ahmad
last_name: Ostovari Moghaddam
- first_name: Jordi
full_name: Llorca, Jordi
last_name: Llorca
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
- first_name: Jordi
full_name: Arbiol, Jordi
last_name: Arbiol
- first_name: Ying
full_name: Xu, Ying
last_name: Xu
- first_name: Andreu
full_name: Cabot, Andreu
last_name: Cabot
citation:
ama: He R, Yang L, Zhang Y, et al. A CrMnFeCoNi high entropy alloy boosting oxygen
evolution/reduction reactions and zinc-air battery performance. Energy Storage
Materials. 2023;58(4):287-298. doi:10.1016/j.ensm.2023.03.022
apa: He, R., Yang, L., Zhang, Y., Wang, X., Lee, S., Zhang, T., … Cabot, A. (2023).
A CrMnFeCoNi high entropy alloy boosting oxygen evolution/reduction reactions
and zinc-air battery performance. Energy Storage Materials. Elsevier. https://doi.org/10.1016/j.ensm.2023.03.022
chicago: He, Ren, Linlin Yang, Yu Zhang, Xiang Wang, Seungho Lee, Ting Zhang, Lingxiao
Li, et al. “A CrMnFeCoNi High Entropy Alloy Boosting Oxygen Evolution/Reduction
Reactions and Zinc-Air Battery Performance.” Energy Storage Materials.
Elsevier, 2023. https://doi.org/10.1016/j.ensm.2023.03.022.
ieee: R. He et al., “A CrMnFeCoNi high entropy alloy boosting oxygen evolution/reduction
reactions and zinc-air battery performance,” Energy Storage Materials,
vol. 58, no. 4. Elsevier, pp. 287–298, 2023.
ista: He R, Yang L, Zhang Y, Wang X, Lee S, Zhang T, Li L, Liang Z, Chen J, Li J,
Ostovari Moghaddam A, Llorca J, Ibáñez M, Arbiol J, Xu Y, Cabot A. 2023. A CrMnFeCoNi
high entropy alloy boosting oxygen evolution/reduction reactions and zinc-air
battery performance. Energy Storage Materials. 58(4), 287–298.
mla: He, Ren, et al. “A CrMnFeCoNi High Entropy Alloy Boosting Oxygen Evolution/Reduction
Reactions and Zinc-Air Battery Performance.” Energy Storage Materials,
vol. 58, no. 4, Elsevier, 2023, pp. 287–98, doi:10.1016/j.ensm.2023.03.022.
short: R. He, L. Yang, Y. Zhang, X. Wang, S. Lee, T. Zhang, L. Li, Z. Liang, J.
Chen, J. Li, A. Ostovari Moghaddam, J. Llorca, M. Ibáñez, J. Arbiol, Y. Xu, A.
Cabot, Energy Storage Materials 58 (2023) 287–298.
date_created: 2023-04-16T22:01:07Z
date_published: 2023-04-01T00:00:00Z
date_updated: 2023-08-01T14:08:02Z
day: '01'
department:
- _id: MaIb
doi: 10.1016/j.ensm.2023.03.022
external_id:
isi:
- '000967601700001'
intvolume: ' 58'
isi: 1
issue: '4'
language:
- iso: eng
month: '04'
oa_version: None
page: 287-298
project:
- _id: 9B8F7476-BA93-11EA-9121-9846C619BF3A
name: 'HighTE: The Werner Siemens Laboratory for the High Throughput Discovery of
Semiconductors for Waste Heat Recovery'
publication: Energy Storage Materials
publication_identifier:
eissn:
- 2405-8297
publication_status: published
publisher: Elsevier
quality_controlled: '1'
scopus_import: '1'
status: public
title: A CrMnFeCoNi high entropy alloy boosting oxygen evolution/reduction reactions
and zinc-air battery performance
type: journal_article
user_id: 4359f0d1-fa6c-11eb-b949-802e58b17ae8
volume: 58
year: '2023'
...