[{"external_id":{"arxiv":["2312.15940"],"isi":["001134068000001"]},"title":"On kinetic constraints that catalysis imposes on elementary processes","publication":"The Journal of Physical Chemistry B","main_file_link":[{"open_access":"1","url":"https://doi.org/10.48550/arXiv.2312.15940"}],"issue":"51","citation":{"ieee":"Y. Sakref, M. Muñoz Basagoiti, Z. Zeravcic, and O. Rivoire, “On kinetic constraints that catalysis imposes on elementary processes,” <i>The Journal of Physical Chemistry B</i>, vol. 127, no. 51. American Chemical Society, pp. 10950–10959, 2023.","chicago":"Sakref, Yann, Maitane Muñoz Basagoiti, Zorana Zeravcic, and Olivier Rivoire. “On Kinetic Constraints That Catalysis Imposes on Elementary Processes.” <i>The Journal of Physical Chemistry B</i>. American Chemical Society, 2023. <a href=\"https://doi.org/10.1021/acs.jpcb.3c04627\">https://doi.org/10.1021/acs.jpcb.3c04627</a>.","ama":"Sakref Y, Muñoz Basagoiti M, Zeravcic Z, Rivoire O. On kinetic constraints that catalysis imposes on elementary processes. <i>The Journal of Physical Chemistry B</i>. 2023;127(51):10950-10959. doi:<a href=\"https://doi.org/10.1021/acs.jpcb.3c04627\">10.1021/acs.jpcb.3c04627</a>","ista":"Sakref Y, Muñoz Basagoiti M, Zeravcic Z, Rivoire O. 2023. On kinetic constraints that catalysis imposes on elementary processes. The Journal of Physical Chemistry B. 127(51), 10950–10959.","apa":"Sakref, Y., Muñoz Basagoiti, M., Zeravcic, Z., &#38; Rivoire, O. (2023). On kinetic constraints that catalysis imposes on elementary processes. <i>The Journal of Physical Chemistry B</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jpcb.3c04627\">https://doi.org/10.1021/acs.jpcb.3c04627</a>","short":"Y. Sakref, M. Muñoz Basagoiti, Z. Zeravcic, O. Rivoire, The Journal of Physical Chemistry B 127 (2023) 10950–10959.","mla":"Sakref, Yann, et al. “On Kinetic Constraints That Catalysis Imposes on Elementary Processes.” <i>The Journal of Physical Chemistry B</i>, vol. 127, no. 51, American Chemical Society, 2023, pp. 10950–59, doi:<a href=\"https://doi.org/10.1021/acs.jpcb.3c04627\">10.1021/acs.jpcb.3c04627</a>."},"arxiv":1,"abstract":[{"text":"Catalysis, the acceleration of product formation by a substance that is left unchanged, typically results from multiple elementary processes, including diffusion of the reactants toward the catalyst, chemical steps, and release of the products. While efforts to design catalysts are often focused on accelerating the chemical reaction on the catalyst, catalysis is a global property of the catalytic cycle that involves all processes. These are controlled by both intrinsic parameters such as the composition and shape of the catalyst and extrinsic parameters such as the concentration of the chemical species at play. We examine here the conditions that catalysis imposes on the different steps of a reaction cycle and the respective role of intrinsic and extrinsic parameters of the system on the emergence of catalysis by using an approach based on first-passage times. We illustrate this approach for various decompositions of a catalytic cycle into elementary steps, including non-Markovian decompositions, which are useful when the presence and nature of intermediate states are a priori unknown. Our examples cover different types of reactions and clarify the constraints on elementary steps and the impact of species concentrations on catalysis.","lang":"eng"}],"oa_version":"Preprint","publication_status":"published","page":"10950-10959","day":"13","status":"public","date_updated":"2024-01-23T07:58:27Z","volume":127,"article_type":"original","isi":1,"quality_controlled":"1","publication_identifier":{"eissn":["1520-5207"],"issn":["1520-6106"]},"month":"12","keyword":["Materials Chemistry","Surfaces","Coatings and Films","Physical and Theoretical Chemistry"],"intvolume":"       127","article_processing_charge":"No","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","acknowledgement":"We acknowledge funding from ANR-22-CE06-0037-02. This work has received funding from the European Unions Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No. 754387.","department":[{"_id":"AnSa"}],"date_created":"2024-01-18T07:47:11Z","date_published":"2023-12-13T00:00:00Z","oa":1,"_id":"14831","author":[{"first_name":"Yann","full_name":"Sakref, Yann","last_name":"Sakref"},{"full_name":"Muñoz Basagoiti, Maitane","first_name":"Maitane","id":"1a8a7950-82cd-11ed-bd4f-9624c913a607","last_name":"Muñoz Basagoiti","orcid":"0000-0003-1483-1457"},{"last_name":"Zeravcic","first_name":"Zorana","full_name":"Zeravcic, Zorana"},{"first_name":"Olivier","full_name":"Rivoire, Olivier","last_name":"Rivoire"}],"type":"journal_article","publisher":"American Chemical Society","year":"2023","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpcb.3c04627"},{"isi":1,"volume":613,"article_type":"original","month":"03","publication_identifier":{"issn":["0169-4332"]},"quality_controlled":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","article_processing_charge":"No","intvolume":"       613","keyword":["Surfaces","Coatings and Films","Condensed Matter Physics","Surfaces and Interfaces","General Physics and Astronomy","General Chemistry"],"article_number":"156101","date_created":"2023-01-12T11:55:02Z","department":[{"_id":"MaIb"}],"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).","date_published":"2023-03-15T00:00:00Z","author":[{"last_name":"Zhang","first_name":"Li","full_name":"Zhang, Li"},{"full_name":"Liu, Xingyu","first_name":"Xingyu","last_name":"Liu"},{"last_name":"Wu","first_name":"Ting","full_name":"Wu, Ting"},{"full_name":"Xu, Shengduo","first_name":"Shengduo","last_name":"Xu","id":"12ab8624-4c8a-11ec-9e11-e1ac2438f22f"},{"last_name":"Suo","full_name":"Suo, Guoquan","first_name":"Guoquan"},{"last_name":"Ye","full_name":"Ye, Xiaohui","first_name":"Xiaohui"},{"first_name":"Xiaojiang","full_name":"Hou, Xiaojiang","last_name":"Hou"},{"last_name":"Yang","full_name":"Yang, Yanling","first_name":"Yanling"},{"full_name":"Liu, Qingfeng","first_name":"Qingfeng","last_name":"Liu"},{"last_name":"Wang","first_name":"Hongqiang","full_name":"Wang, Hongqiang"}],"_id":"12113","type":"journal_article","doi":"10.1016/j.apsusc.2022.156101","language":[{"iso":"eng"}],"year":"2023","publisher":"Elsevier","publication":"Applied Surface Science","title":"Two-step post-treatment to deliver high performance thermoelectric device with vertical temperature gradient","external_id":{"isi":["000911497000001"]},"scopus_import":"1","citation":{"ieee":"L. Zhang <i>et al.</i>, “Two-step post-treatment to deliver high performance thermoelectric device with vertical temperature gradient,” <i>Applied Surface Science</i>, vol. 613. Elsevier, 2023.","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.” <i>Applied Surface Science</i>. Elsevier, 2023. <a href=\"https://doi.org/10.1016/j.apsusc.2022.156101\">https://doi.org/10.1016/j.apsusc.2022.156101</a>.","ama":"Zhang L, Liu X, Wu T, et al. Two-step post-treatment to deliver high performance thermoelectric device with vertical temperature gradient. <i>Applied Surface Science</i>. 2023;613. doi:<a href=\"https://doi.org/10.1016/j.apsusc.2022.156101\">10.1016/j.apsusc.2022.156101</a>","mla":"Zhang, Li, et al. “Two-Step Post-Treatment to Deliver High Performance Thermoelectric Device with Vertical Temperature Gradient.” <i>Applied Surface Science</i>, vol. 613, 156101, Elsevier, 2023, doi:<a href=\"https://doi.org/10.1016/j.apsusc.2022.156101\">10.1016/j.apsusc.2022.156101</a>.","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.","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).","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. <i>Applied Surface Science</i>. Elsevier. <a href=\"https://doi.org/10.1016/j.apsusc.2022.156101\">https://doi.org/10.1016/j.apsusc.2022.156101</a>"},"day":"15","oa_version":"None","publication_status":"epub_ahead","abstract":[{"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.","lang":"eng"}],"status":"public","date_updated":"2023-08-14T11:47:06Z"},{"author":[{"last_name":"Yanshyna","first_name":"Oksana","full_name":"Yanshyna, Oksana"},{"last_name":"Avram","full_name":"Avram, Liat","first_name":"Liat"},{"full_name":"Shimon, Linda J. W.","first_name":"Linda J. W.","last_name":"Shimon"},{"first_name":"Rafal","full_name":"Klajn, Rafal","last_name":"Klajn","id":"8e84690e-1e48-11ed-a02b-a1e6fb8bb53b"}],"_id":"13353","oa":1,"date_published":"2022-01-22T00:00:00Z","doi":"10.1039/d1cc07081a","language":[{"iso":"eng"}],"year":"2022","publisher":"Royal Society of Chemistry","type":"journal_article","month":"01","publication_identifier":{"issn":["1359-7345"],"eissn":["1364-548X"]},"quality_controlled":"1","volume":58,"article_type":"original","date_created":"2023-08-01T09:32:55Z","pmid":1,"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","article_processing_charge":"No","extern":"1","intvolume":"        58","keyword":["Materials Chemistry","Metals and Alloys","Surfaces","Coatings and Films","General Chemistry","Ceramics and Composites","Electronic","Optical and Magnetic Materials","Catalysis"],"day":"22","oa_version":"Published Version","publication_status":"published","page":"3461-3464","abstract":[{"lang":"eng","text":"We show that the optical properties of indigo carmine can be modulated by encapsulation within a coordination cage. Depending on the host/guest molar ratio, the cage can predominantly encapsulate either one or two dye molecules. The 1 : 1 complex is fluorescent, unique for an indigo dye in an aqueous solution. We have also found that binding two dye molecules stabilizes a previously unknown conformation of the cage."}],"date_updated":"2023-08-02T09:46:51Z","status":"public","main_file_link":[{"open_access":"1","url":"https://doi.org/10.1039/D1CC07081A"}],"publication":"Chemical Communications","title":"Coexistence of 1:1 and 2:1 inclusion complexes of indigo carmine","external_id":{"pmid":["35064258"]},"citation":{"ieee":"O. Yanshyna, L. Avram, L. J. W. Shimon, and R. Klajn, “Coexistence of 1:1 and 2:1 inclusion complexes of indigo carmine,” <i>Chemical Communications</i>, vol. 58, no. 21. Royal Society of Chemistry, pp. 3461–3464, 2022.","chicago":"Yanshyna, Oksana, Liat Avram, Linda J. W. Shimon, and Rafal Klajn. “Coexistence of 1:1 and 2:1 Inclusion Complexes of Indigo Carmine.” <i>Chemical Communications</i>. Royal Society of Chemistry, 2022. <a href=\"https://doi.org/10.1039/d1cc07081a\">https://doi.org/10.1039/d1cc07081a</a>.","ama":"Yanshyna O, Avram L, Shimon LJW, Klajn R. Coexistence of 1:1 and 2:1 inclusion complexes of indigo carmine. <i>Chemical Communications</i>. 2022;58(21):3461-3464. doi:<a href=\"https://doi.org/10.1039/d1cc07081a\">10.1039/d1cc07081a</a>","ista":"Yanshyna O, Avram L, Shimon LJW, Klajn R. 2022. Coexistence of 1:1 and 2:1 inclusion complexes of indigo carmine. Chemical Communications. 58(21), 3461–3464.","mla":"Yanshyna, Oksana, et al. “Coexistence of 1:1 and 2:1 Inclusion Complexes of Indigo Carmine.” <i>Chemical Communications</i>, vol. 58, no. 21, Royal Society of Chemistry, 2022, pp. 3461–64, doi:<a href=\"https://doi.org/10.1039/d1cc07081a\">10.1039/d1cc07081a</a>.","short":"O. Yanshyna, L. Avram, L.J.W. Shimon, R. Klajn, Chemical Communications 58 (2022) 3461–3464.","apa":"Yanshyna, O., Avram, L., Shimon, L. J. W., &#38; Klajn, R. (2022). Coexistence of 1:1 and 2:1 inclusion complexes of indigo carmine. <i>Chemical Communications</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/d1cc07081a\">https://doi.org/10.1039/d1cc07081a</a>"},"scopus_import":"1","issue":"21"},{"publisher":"IOP Publishing","year":"2021","language":[{"iso":"eng"}],"doi":"10.1149/1945-7111/ac0300","type":"journal_article","_id":"9447","author":[{"last_name":"Maffre","full_name":"Maffre, Marion","first_name":"Marion"},{"full_name":"Bouchal, Roza","first_name":"Roza","last_name":"Bouchal"},{"last_name":"Freunberger","id":"A8CA28E6-CE23-11E9-AD2D-EC27E6697425","orcid":"0000-0003-2902-5319","full_name":"Freunberger, Stefan Alexander","first_name":"Stefan Alexander"},{"last_name":"Lindahl","full_name":"Lindahl, Niklas","first_name":"Niklas"},{"last_name":"Johansson","first_name":"Patrik","full_name":"Johansson, Patrik"},{"full_name":"Favier, Frédéric","first_name":"Frédéric","last_name":"Favier"},{"last_name":"Fontaine","full_name":"Fontaine, Olivier","first_name":"Olivier"},{"full_name":"Bélanger, Daniel","first_name":"Daniel","last_name":"Bélanger"}],"date_published":"2021-05-01T00:00:00Z","department":[{"_id":"StFr"}],"article_number":"050550","date_created":"2021-06-03T09:58:38Z","keyword":["Renewable Energy","Sustainability and the Environment","Electrochemistry","Materials Chemistry","Electronic","Optical and Magnetic Materials","Surfaces","Coatings and Films","Condensed Matter Physics"],"intvolume":"       168","article_processing_charge":"No","user_id":"c635000d-4b10-11ee-a964-aac5a93f6ac1","quality_controlled":"1","publication_identifier":{"issn":["0013-4651"],"eissn":["1945-7111"]},"month":"05","volume":168,"isi":1,"date_updated":"2023-09-05T13:25:30Z","status":"public","abstract":[{"lang":"eng","text":"Lithium bis(trifluoromethylsulfonyl)imide (LiTFSI) based water-in-salt electrolytes (WiSEs) has recently emerged as a new promising class of electrolytes, primarily owing to their wide electrochemical stability windows (~3–4 V), that by far exceed the thermodynamic stability window of water (1.23 V). Upon increasing the salt concentration towards superconcentration the onset of the oxygen evolution reaction (OER) shifts more significantly than the hydrogen evolution reaction (HER) does. The OER shift has been explained by the accumulation of hydrophobic anions blocking water access to the electrode surface, hence by double layer theory. Here we demonstrate that the processes during oxidation are much more complex, involving OER, carbon and salt decomposition by OER intermediates, and salt precipitation upon local oversaturation. The positive shift in the onset potential of oxidation currents was elucidated by combining several advanced analysis techniques: rotating ring-disk electrode voltammetry, online electrochemical mass spectrometry, and X-ray photoelectron spectroscopy, using both dilute and superconcentrated electrolytes. The results demonstrate the importance of reactive OER intermediates and surface films for electrolyte and electrode stability and motivate further studies of the nature of the electrode."}],"oa_version":"None","publication_status":"published","day":"01","citation":{"ama":"Maffre M, Bouchal R, Freunberger SA, et al. Investigation of electrochemical and chemical processes occurring at positive potentials in “Water-in-Salt” electrolytes. <i>Journal of The Electrochemical Society</i>. 2021;168(5). doi:<a href=\"https://doi.org/10.1149/1945-7111/ac0300\">10.1149/1945-7111/ac0300</a>","short":"M. Maffre, R. Bouchal, S.A. Freunberger, N. Lindahl, P. Johansson, F. Favier, O. Fontaine, D. Bélanger, Journal of The Electrochemical Society 168 (2021).","apa":"Maffre, M., Bouchal, R., Freunberger, S. A., Lindahl, N., Johansson, P., Favier, F., … Bélanger, D. (2021). Investigation of electrochemical and chemical processes occurring at positive potentials in “Water-in-Salt” electrolytes. <i>Journal of The Electrochemical Society</i>. IOP Publishing. <a href=\"https://doi.org/10.1149/1945-7111/ac0300\">https://doi.org/10.1149/1945-7111/ac0300</a>","ista":"Maffre M, Bouchal R, Freunberger SA, Lindahl N, Johansson P, Favier F, Fontaine O, Bélanger D. 2021. Investigation of electrochemical and chemical processes occurring at positive potentials in “Water-in-Salt” electrolytes. Journal of The Electrochemical Society. 168(5), 050550.","mla":"Maffre, Marion, et al. “Investigation of Electrochemical and Chemical Processes Occurring at Positive Potentials in ‘Water-in-Salt’ Electrolytes.” <i>Journal of The Electrochemical Society</i>, vol. 168, no. 5, 050550, IOP Publishing, 2021, doi:<a href=\"https://doi.org/10.1149/1945-7111/ac0300\">10.1149/1945-7111/ac0300</a>.","ieee":"M. Maffre <i>et al.</i>, “Investigation of electrochemical and chemical processes occurring at positive potentials in ‘Water-in-Salt’ electrolytes,” <i>Journal of The Electrochemical Society</i>, vol. 168, no. 5. IOP Publishing, 2021.","chicago":"Maffre, Marion, Roza Bouchal, Stefan Alexander Freunberger, Niklas Lindahl, Patrik Johansson, Frédéric Favier, Olivier Fontaine, and Daniel Bélanger. “Investigation of Electrochemical and Chemical Processes Occurring at Positive Potentials in ‘Water-in-Salt’ Electrolytes.” <i>Journal of The Electrochemical Society</i>. IOP Publishing, 2021. <a href=\"https://doi.org/10.1149/1945-7111/ac0300\">https://doi.org/10.1149/1945-7111/ac0300</a>."},"issue":"5","external_id":{"isi":["000657724200001"]},"title":"Investigation of electrochemical and chemical processes occurring at positive potentials in “Water-in-Salt” electrolytes","publication":"Journal of The Electrochemical Society"},{"intvolume":"         6","keyword":["Electronic","Optical and Magnetic Materials","Surfaces","Coatings and Films","Polymers and Plastics","Metals and Alloys","Biomaterials"],"issue":"12","article_processing_charge":"No","extern":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","citation":{"ista":"Hussain T, Nauman M, Sabahat S, Arif S. 2020. Synthesis of ternary electrocatalysts for exploration of methanol electro-oxidation in alkaline media. Materials Research Express. 6(12), 1250g6.","apa":"Hussain, T., Nauman, M., Sabahat, S., &#38; Arif, S. (2020). Synthesis of ternary electrocatalysts for exploration of methanol electro-oxidation in alkaline media. <i>Materials Research Express</i>. IOP Publishing. <a href=\"https://doi.org/10.1088/2053-1591/ab6886\">https://doi.org/10.1088/2053-1591/ab6886</a>","mla":"Hussain, Tayyaba, et al. “Synthesis of Ternary Electrocatalysts for Exploration of Methanol Electro-Oxidation in Alkaline Media.” <i>Materials Research Express</i>, vol. 6, no. 12, 1250g6, IOP Publishing, 2020, doi:<a href=\"https://doi.org/10.1088/2053-1591/ab6886\">10.1088/2053-1591/ab6886</a>.","short":"T. Hussain, M. Nauman, S. Sabahat, S. Arif, Materials Research Express 6 (2020).","ama":"Hussain T, Nauman M, Sabahat S, Arif S. Synthesis of ternary electrocatalysts for exploration of methanol electro-oxidation in alkaline media. <i>Materials Research Express</i>. 2020;6(12). doi:<a href=\"https://doi.org/10.1088/2053-1591/ab6886\">10.1088/2053-1591/ab6886</a>","chicago":"Hussain, Tayyaba, Muhammad Nauman, Sana Sabahat, and Saira Arif. “Synthesis of Ternary Electrocatalysts for Exploration of Methanol Electro-Oxidation in Alkaline Media.” <i>Materials Research Express</i>. IOP Publishing, 2020. <a href=\"https://doi.org/10.1088/2053-1591/ab6886\">https://doi.org/10.1088/2053-1591/ab6886</a>.","ieee":"T. Hussain, M. Nauman, S. Sabahat, and S. Arif, “Synthesis of ternary electrocatalysts for exploration of methanol electro-oxidation in alkaline media,” <i>Materials Research Express</i>, vol. 6, no. 12. IOP Publishing, 2020."},"article_number":"1250g6","date_created":"2021-02-02T15:53:57Z","title":"Synthesis of ternary electrocatalysts for exploration of methanol electro-oxidation in alkaline media","volume":6,"article_type":"original","publication":"Materials Research Express","publication_identifier":{"issn":["2053-1591"]},"quality_controlled":"1","month":"01","type":"journal_article","status":"public","year":"2020","date_updated":"2021-02-04T07:21:35Z","publisher":"IOP Publishing","doi":"10.1088/2053-1591/ab6886","language":[{"iso":"eng"}],"abstract":[{"text":"In the quest for alternate and efficient electrode materials, ternary metal electrocatalysts (TMEs), part of the perovskite family, were synthesized and tested for methanol electro-oxidation in alkaline media. La0.5Ca0.5MO3 (M = Ni, Co, or Mn) was synthesized via sol-gel method. X-ray diffraction analysis revealed that the perovskite crystal structure possesses characteristic sharp and crystalline peaks for all synthesized ternary electrocatalysts. The average particle size calculated using Debye–Scherrer equation was in the order of La0.5Ca0.5NiO3 (LCNO) > La0.5Ca0.5CoO3 (LCCO)> La0.5Ca0.5MnO3 (LCMO). The elemental composition of as prepared sample, LCCO was investigated via x-ray fluorescence spectroscopy. The qualitative and quantitative analysis revealed the presence of La, Ca and Co in parent crystal structure with percentage compositions of 9.0, 3.12 and 87.82% respectively. The particle size distribution was homogenous, as determined by scanning electron and transmission electron microscopes. The electrocatalytic activity of the synthesized ternary electrocatalysts was studied electrochemically by cyclic voltammetry. The calculated diffusion coefficient values showed that electrode surface of LCNO and LCCO have limited efficiency for diffusion related phenomenon. The heterogeneous rate constants inferred better electrode kinetics of LCCO and LCNO which exhibited good electrocatalytic behavior; sharp anodic peaks were observed in the potential range of +0.3 to 0.6 V and +0.6 to 0.8 V, respectively. Methanol electro-oxidation was found minimal in case of LCMO sample. We have observed that Co substitution at B-site of perovskite electrode materials attains better electrochemical properties, thus in relation with reported literature.","lang":"eng"}],"day":"15","oa_version":"None","date_published":"2020-01-15T00:00:00Z","publication_status":"published","_id":"9069","author":[{"full_name":"Hussain, Tayyaba","first_name":"Tayyaba","last_name":"Hussain"},{"last_name":"Nauman","id":"32c21954-2022-11eb-9d5f-af9f93c24e71","orcid":"0000-0002-2111-4846","first_name":"Muhammad","full_name":"Nauman, Muhammad"},{"first_name":"Sana","full_name":"Sabahat, Sana","last_name":"Sabahat"},{"first_name":"Saira","full_name":"Arif, Saira","last_name":"Arif"}]},{"type":"journal_article","status":"public","publisher":"American Chemical Society","date_updated":"2021-01-12T08:19:22Z","year":"2016","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpcb.6b06129","abstract":[{"lang":"eng","text":"Transverse relaxation rate measurements in magic-angle spinning solid-state nuclear magnetic resonance provide information about molecular motions occurring on nanosecond-to-millisecond (ns–ms) time scales. The measurement of heteronuclear (13C, 15N) relaxation rate constants in the presence of a spin-lock radiofrequency field (R1ρ relaxation) provides access to such motions, and an increasing number of studies involving R1ρ relaxation in proteins have been reported. However, two factors that influence the observed relaxation rate constants have so far been neglected, namely, (1) the role of CSA/dipolar cross-correlated relaxation (CCR) and (2) the impact of fast proton spin flips (i.e., proton spin diffusion and relaxation). We show that CSA/D CCR in R1ρ experiments is measurable and that the CCR rate constant depends on ns–ms motions; it can thus provide insight into dynamics. We find that proton spin diffusion attenuates this CCR due to its decoupling effect on the doublet components. For measurements of dynamics, the use of R1ρ rate constants has practical advantages over the use of CCR rates, and this article reveals factors that have so far been disregarded and which are important for accurate measurements and interpretation."}],"page":"8905-8913","publication_status":"published","oa_version":"None","date_published":"2016-08-08T00:00:00Z","day":"08","_id":"8453","author":[{"full_name":"Kurauskas, Vilius","first_name":"Vilius","last_name":"Kurauskas"},{"last_name":"Weber","first_name":"Emmanuelle","full_name":"Weber, Emmanuelle"},{"full_name":"Hessel, Audrey","first_name":"Audrey","last_name":"Hessel"},{"last_name":"Ayala","first_name":"Isabel","full_name":"Ayala, Isabel"},{"full_name":"Marion, Dominique","first_name":"Dominique","last_name":"Marion"},{"first_name":"Paul","full_name":"Schanda, Paul","last_name":"Schanda","id":"7B541462-FAF6-11E9-A490-E8DFE5697425","orcid":"0000-0002-9350-7606"}],"keyword":["Physical and Theoretical Chemistry","Materials Chemistry","Surfaces","Coatings and Films"],"intvolume":"       120","article_processing_charge":"No","issue":"34","extern":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","citation":{"ama":"Kurauskas V, Weber E, Hessel A, Ayala I, Marion D, Schanda P. Cross-correlated relaxation of dipolar coupling and chemical-shift anisotropy in magic-angle spinning R1ρ NMR measurements: Application to protein backbone dynamics measurements. <i>The Journal of Physical Chemistry B</i>. 2016;120(34):8905-8913. doi:<a href=\"https://doi.org/10.1021/acs.jpcb.6b06129\">10.1021/acs.jpcb.6b06129</a>","ista":"Kurauskas V, Weber E, Hessel A, Ayala I, Marion D, Schanda P. 2016. Cross-correlated relaxation of dipolar coupling and chemical-shift anisotropy in magic-angle spinning R1ρ NMR measurements: Application to protein backbone dynamics measurements. The Journal of Physical Chemistry B. 120(34), 8905–8913.","short":"V. Kurauskas, E. Weber, A. Hessel, I. Ayala, D. Marion, P. Schanda, The Journal of Physical Chemistry B 120 (2016) 8905–8913.","mla":"Kurauskas, Vilius, et al. “Cross-Correlated Relaxation of Dipolar Coupling and Chemical-Shift Anisotropy in Magic-Angle Spinning R1ρ NMR Measurements: Application to Protein Backbone Dynamics Measurements.” <i>The Journal of Physical Chemistry B</i>, vol. 120, no. 34, American Chemical Society, 2016, pp. 8905–13, doi:<a href=\"https://doi.org/10.1021/acs.jpcb.6b06129\">10.1021/acs.jpcb.6b06129</a>.","apa":"Kurauskas, V., Weber, E., Hessel, A., Ayala, I., Marion, D., &#38; Schanda, P. (2016). Cross-correlated relaxation of dipolar coupling and chemical-shift anisotropy in magic-angle spinning R1ρ NMR measurements: Application to protein backbone dynamics measurements. <i>The Journal of Physical Chemistry B</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jpcb.6b06129\">https://doi.org/10.1021/acs.jpcb.6b06129</a>","ieee":"V. Kurauskas, E. Weber, A. Hessel, I. Ayala, D. Marion, and P. Schanda, “Cross-correlated relaxation of dipolar coupling and chemical-shift anisotropy in magic-angle spinning R1ρ NMR measurements: Application to protein backbone dynamics measurements,” <i>The Journal of Physical Chemistry B</i>, vol. 120, no. 34. American Chemical Society, pp. 8905–8913, 2016.","chicago":"Kurauskas, Vilius, Emmanuelle Weber, Audrey Hessel, Isabel Ayala, Dominique Marion, and Paul Schanda. “Cross-Correlated Relaxation of Dipolar Coupling and Chemical-Shift Anisotropy in Magic-Angle Spinning R1ρ NMR Measurements: Application to Protein Backbone Dynamics Measurements.” <i>The Journal of Physical Chemistry B</i>. American Chemical Society, 2016. <a href=\"https://doi.org/10.1021/acs.jpcb.6b06129\">https://doi.org/10.1021/acs.jpcb.6b06129</a>."},"date_created":"2020-09-18T10:07:07Z","article_type":"original","volume":120,"title":"Cross-correlated relaxation of dipolar coupling and chemical-shift anisotropy in magic-angle spinning R1ρ NMR measurements: Application to protein backbone dynamics measurements","publication":"The Journal of Physical Chemistry B","quality_controlled":"1","publication_identifier":{"issn":["1520-6106","1520-5207"]},"month":"08"},{"citation":{"ieee":"V. Kurauskas <i>et al.</i>, “Sensitive proton-detected solid-state NMR spectroscopy of large proteins with selective CH3labelling: Application to the 50S ribosome subunit,” <i>Chemical Communications</i>, vol. 52, no. 61. Royal Society of Chemistry, pp. 9558–9561, 2016.","chicago":"Kurauskas, Vilius, Elodie Crublet, Pavel Macek, Rime Kerfah, Diego F. Gauto, Jérôme Boisbouvier, and Paul Schanda. “Sensitive Proton-Detected Solid-State NMR Spectroscopy of Large Proteins with Selective CH3labelling: Application to the 50S Ribosome Subunit.” <i>Chemical Communications</i>. Royal Society of Chemistry, 2016. <a href=\"https://doi.org/10.1039/c6cc04484k\">https://doi.org/10.1039/c6cc04484k</a>.","ama":"Kurauskas V, Crublet E, Macek P, et al. Sensitive proton-detected solid-state NMR spectroscopy of large proteins with selective CH3labelling: Application to the 50S ribosome subunit. <i>Chemical Communications</i>. 2016;52(61):9558-9561. doi:<a href=\"https://doi.org/10.1039/c6cc04484k\">10.1039/c6cc04484k</a>","apa":"Kurauskas, V., Crublet, E., Macek, P., Kerfah, R., Gauto, D. F., Boisbouvier, J., &#38; Schanda, P. (2016). Sensitive proton-detected solid-state NMR spectroscopy of large proteins with selective CH3labelling: Application to the 50S ribosome subunit. <i>Chemical Communications</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/c6cc04484k\">https://doi.org/10.1039/c6cc04484k</a>","mla":"Kurauskas, Vilius, et al. “Sensitive Proton-Detected Solid-State NMR Spectroscopy of Large Proteins with Selective CH3labelling: Application to the 50S Ribosome Subunit.” <i>Chemical Communications</i>, vol. 52, no. 61, Royal Society of Chemistry, 2016, pp. 9558–61, doi:<a href=\"https://doi.org/10.1039/c6cc04484k\">10.1039/c6cc04484k</a>.","short":"V. Kurauskas, E. Crublet, P. Macek, R. Kerfah, D.F. Gauto, J. Boisbouvier, P. Schanda, Chemical Communications 52 (2016) 9558–9561.","ista":"Kurauskas V, Crublet E, Macek P, Kerfah R, Gauto DF, Boisbouvier J, Schanda P. 2016. Sensitive proton-detected solid-state NMR spectroscopy of large proteins with selective CH3labelling: Application to the 50S ribosome subunit. Chemical Communications. 52(61), 9558–9561."},"date_created":"2020-09-18T10:07:29Z","intvolume":"        52","keyword":["Materials Chemistry","Electronic","Optical and Magnetic Materials","General Chemistry","Surfaces","Coatings and Films","Metals and Alloys","Ceramics and Composites","Catalysis"],"issue":"61","article_processing_charge":"No","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","extern":"1","publication_identifier":{"issn":["1359-7345","1364-548X"]},"quality_controlled":"1","month":"07","title":"Sensitive proton-detected solid-state NMR spectroscopy of large proteins with selective CH3labelling: Application to the 50S ribosome subunit","volume":52,"article_type":"original","publication":"Chemical Communications","year":"2016","date_updated":"2021-01-12T08:19:23Z","publisher":"Royal Society of Chemistry","doi":"10.1039/c6cc04484k","language":[{"iso":"eng"}],"type":"journal_article","status":"public","_id":"8455","author":[{"first_name":"Vilius","full_name":"Kurauskas, Vilius","last_name":"Kurauskas"},{"full_name":"Crublet, Elodie","first_name":"Elodie","last_name":"Crublet"},{"last_name":"Macek","first_name":"Pavel","full_name":"Macek, Pavel"},{"last_name":"Kerfah","first_name":"Rime","full_name":"Kerfah, Rime"},{"last_name":"Gauto","full_name":"Gauto, Diego F.","first_name":"Diego F."},{"first_name":"Jérôme","full_name":"Boisbouvier, Jérôme","last_name":"Boisbouvier"},{"full_name":"Schanda, Paul","first_name":"Paul","orcid":"0000-0002-9350-7606","id":"7B541462-FAF6-11E9-A490-E8DFE5697425","last_name":"Schanda"}],"abstract":[{"lang":"eng","text":"Solid-state NMR spectroscopy allows the characterization of the structure, interactions and dynamics of insoluble and/or very large proteins. Sensitivity and resolution are often major challenges for obtaining atomic-resolution information, in particular for very large protein complexes. Here we show that the use of deuterated, specifically CH3-labelled proteins result in significant sensitivity gains compared to previously employed CHD2 labelling, while line widths increase only marginally. We apply this labelling strategy to a 468 kDa-large dodecameric aminopeptidase, TET2, and the 1.6 MDa-large 50S ribosome subunit of Thermus thermophilus."}],"day":"04","page":"9558-9561","date_published":"2016-07-04T00:00:00Z","oa_version":"None","publication_status":"published"},{"main_file_link":[{"url":"https://doi.org/10.1039/C4CC08541H","open_access":"1"}],"external_id":{"pmid":["25417754"]},"title":"Dual-responsive nanoparticles that aggregate under the simultaneous action of light and CO2","publication":"Chemical Communications","citation":{"ieee":"J.-W. Lee and R. Klajn, “Dual-responsive nanoparticles that aggregate under the simultaneous action of light and CO2,” <i>Chemical Communications</i>, vol. 51, no. 11. Royal Society of Chemistry, pp. 2036–2039, 2015.","chicago":"Lee, Ji-Woong, and Rafal Klajn. “Dual-Responsive Nanoparticles That Aggregate under the Simultaneous Action of Light and CO2.” <i>Chemical Communications</i>. Royal Society of Chemistry, 2015. <a href=\"https://doi.org/10.1039/c4cc08541h\">https://doi.org/10.1039/c4cc08541h</a>.","ama":"Lee J-W, Klajn R. Dual-responsive nanoparticles that aggregate under the simultaneous action of light and CO2. <i>Chemical Communications</i>. 2015;51(11):2036-2039. doi:<a href=\"https://doi.org/10.1039/c4cc08541h\">10.1039/c4cc08541h</a>","apa":"Lee, J.-W., &#38; Klajn, R. (2015). Dual-responsive nanoparticles that aggregate under the simultaneous action of light and CO2. <i>Chemical Communications</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/c4cc08541h\">https://doi.org/10.1039/c4cc08541h</a>","short":"J.-W. Lee, R. Klajn, Chemical Communications 51 (2015) 2036–2039.","ista":"Lee J-W, Klajn R. 2015. Dual-responsive nanoparticles that aggregate under the simultaneous action of light and CO2. Chemical Communications. 51(11), 2036–2039.","mla":"Lee, Ji-Woong, and Rafal Klajn. “Dual-Responsive Nanoparticles That Aggregate under the Simultaneous Action of Light and CO2.” <i>Chemical Communications</i>, vol. 51, no. 11, Royal Society of Chemistry, 2015, pp. 2036–39, doi:<a href=\"https://doi.org/10.1039/c4cc08541h\">10.1039/c4cc08541h</a>."},"issue":"11","scopus_import":"1","abstract":[{"lang":"eng","text":"Metallic nanoparticles co-functionalised with monolayers of UV- and CO2-sensitive ligands were prepared and shown to respond to these two types of stimuli reversibly and in an orthogonal fashion. The composition of the coating could be tailored to yield nanoparticles capable of aggregating exclusively when both UV and CO2 were applied at the same time, analogously to the behaviour of an AND logic gate."}],"oa_version":"Published Version","publication_status":"published","page":"2036-2039","day":"18","date_updated":"2023-08-07T13:01:53Z","status":"public","quality_controlled":"1","publication_identifier":{"issn":["1359-7345"],"eissn":["1364-548X"]},"month":"11","article_type":"original","volume":51,"pmid":1,"date_created":"2023-08-01T09:44:48Z","keyword":["Materials Chemistry","Metals and Alloys","Surfaces","Coatings and Films","General Chemistry","Ceramics and Composites","Electronic","Optical and Magnetic Materials","Catalysis"],"intvolume":"        51","article_processing_charge":"No","extern":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa":1,"_id":"13395","author":[{"first_name":"Ji-Woong","full_name":"Lee, Ji-Woong","last_name":"Lee"},{"full_name":"Klajn, Rafal","first_name":"Rafal","last_name":"Klajn","id":"8e84690e-1e48-11ed-a02b-a1e6fb8bb53b"}],"date_published":"2015-11-18T00:00:00Z","publisher":"Royal Society of Chemistry","year":"2015","language":[{"iso":"eng"}],"doi":"10.1039/c4cc08541h","type":"journal_article"},{"year":"2006","publisher":"American Chemical Society","doi":"10.1021/jp054153q","language":[{"iso":"eng"}],"type":"journal_article","_id":"13430","author":[{"full_name":"Fialkowski, Marcin","first_name":"Marcin","last_name":"Fialkowski"},{"first_name":"Kyle J. M.","full_name":"Bishop, Kyle J. M.","last_name":"Bishop"},{"id":"8e84690e-1e48-11ed-a02b-a1e6fb8bb53b","last_name":"Klajn","full_name":"Klajn, Rafal","first_name":"Rafal"},{"first_name":"Stoyan K.","full_name":"Smoukov, Stoyan K.","last_name":"Smoukov"},{"full_name":"Campbell, Christopher J.","first_name":"Christopher J.","last_name":"Campbell"},{"full_name":"Grzybowski, Bartosz A.","first_name":"Bartosz A.","last_name":"Grzybowski"}],"date_published":"2006-01-25T00:00:00Z","pmid":1,"date_created":"2023-08-01T10:37:35Z","intvolume":"       110","keyword":["Materials Chemistry","Surfaces","Coatings and Films","Physical and Theoretical Chemistry"],"extern":"1","article_processing_charge":"No","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","publication_identifier":{"issn":["1520-6106","1520-5207"]},"quality_controlled":"1","month":"01","volume":110,"article_type":"original","date_updated":"2023-08-08T11:33:08Z","status":"public","abstract":[{"text":"Dynamic self-assembly (DySA) processes occurring outside of thermodynamic equilibrium underlie many forms of adaptive and intellligent behaviors in natural systems. Relatively little, however, is known about the principles that govern DySA and the ways in which it can be extended to artificial ensembles. This article discusses recent advances in both the theory and the practice of nonequilibrium self-assembly. It is argued that a union of ideas from thermodynamics and dynamic systems' theory can provide a general description of DySA. In parallel, heuristic design rules can be used to construct DySA systems of increasing complexities based on a variety of suitable interactions/potentials on length scales from nanoscopic to macroscopic. Applications of these rules to magnetohydrodynamic DySA are also discussed.","lang":"eng"}],"day":"25","publication_status":"published","page":"2482-2496","oa_version":"None","citation":{"short":"M. Fialkowski, K.J.M. Bishop, R. Klajn, S.K. Smoukov, C.J. Campbell, B.A. Grzybowski, The Journal of Physical Chemistry B 110 (2006) 2482–2496.","apa":"Fialkowski, M., Bishop, K. J. M., Klajn, R., Smoukov, S. K., Campbell, C. J., &#38; Grzybowski, B. A. (2006). Principles and implementations of dissipative (dynamic) self-assembly. <i>The Journal of Physical Chemistry B</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/jp054153q\">https://doi.org/10.1021/jp054153q</a>","ista":"Fialkowski M, Bishop KJM, Klajn R, Smoukov SK, Campbell CJ, Grzybowski BA. 2006. Principles and implementations of dissipative (dynamic) self-assembly. The Journal of Physical Chemistry B. 110(6), 2482–2496.","mla":"Fialkowski, Marcin, et al. “Principles and Implementations of Dissipative (Dynamic) Self-Assembly.” <i>The Journal of Physical Chemistry B</i>, vol. 110, no. 6, American Chemical Society, 2006, pp. 2482–96, doi:<a href=\"https://doi.org/10.1021/jp054153q\">10.1021/jp054153q</a>.","ama":"Fialkowski M, Bishop KJM, Klajn R, Smoukov SK, Campbell CJ, Grzybowski BA. Principles and implementations of dissipative (dynamic) self-assembly. <i>The Journal of Physical Chemistry B</i>. 2006;110(6):2482-2496. doi:<a href=\"https://doi.org/10.1021/jp054153q\">10.1021/jp054153q</a>","chicago":"Fialkowski, Marcin, Kyle J. M. Bishop, Rafal Klajn, Stoyan K. Smoukov, Christopher J. Campbell, and Bartosz A. Grzybowski. “Principles and Implementations of Dissipative (Dynamic) Self-Assembly.” <i>The Journal of Physical Chemistry B</i>. American Chemical Society, 2006. <a href=\"https://doi.org/10.1021/jp054153q\">https://doi.org/10.1021/jp054153q</a>.","ieee":"M. Fialkowski, K. J. M. Bishop, R. Klajn, S. K. Smoukov, C. J. Campbell, and B. A. Grzybowski, “Principles and implementations of dissipative (dynamic) self-assembly,” <i>The Journal of Physical Chemistry B</i>, vol. 110, no. 6. American Chemical Society, pp. 2482–2496, 2006."},"scopus_import":"1","issue":"6","title":"Principles and implementations of dissipative (dynamic) self-assembly","external_id":{"pmid":["16471845"]},"publication":"The Journal of Physical Chemistry B"}]