The stability and catalytic activity of W(13)@Pt(42) core-shell structure

This paper reports a study of the electronic properties, structural stability and catalytic activity of the W(13)@Pt(42) core-shell structure using the First-principles calculations. The degree of corrosion of W(13)@Pt(42) core-shell structure is simulated in acid solutions and through molecular abs...

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Autores principales: Huo, Jin-Rong, Wang, Xiao-Xu, Li, Lu, Cheng, Hai-Xia, Su, Yan-Jing, Qian, Ping
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5069721/
https://www.ncbi.nlm.nih.gov/pubmed/27759038
http://dx.doi.org/10.1038/srep35464
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author Huo, Jin-Rong
Wang, Xiao-Xu
Li, Lu
Cheng, Hai-Xia
Su, Yan-Jing
Qian, Ping
author_facet Huo, Jin-Rong
Wang, Xiao-Xu
Li, Lu
Cheng, Hai-Xia
Su, Yan-Jing
Qian, Ping
author_sort Huo, Jin-Rong
collection PubMed
description This paper reports a study of the electronic properties, structural stability and catalytic activity of the W(13)@Pt(42) core-shell structure using the First-principles calculations. The degree of corrosion of W(13)@Pt(42) core-shell structure is simulated in acid solutions and through molecular absorption. The absorption energy of OH for this structure is lower than that for Pt(55), which inhibits the poison effect of O containing intermediate. Furthermore we present the optimal path of oxygen reduction reaction catalyzed by W(13)@Pt(42). Corresponding to the process of O molecular decomposition, the rate-limiting step of oxygen reduction reaction catalyzed by W(13)@Pt(42) is 0.386 eV, which is lower than that for Pt55 of 0.5 eV. In addition by alloying with W, the core-shell structure reduces the consumption of Pt and enhances the catalytic efficiency, so W(13)@Pt(42) has a promising perspective of industrial application.
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spelling pubmed-50697212016-10-26 The stability and catalytic activity of W(13)@Pt(42) core-shell structure Huo, Jin-Rong Wang, Xiao-Xu Li, Lu Cheng, Hai-Xia Su, Yan-Jing Qian, Ping Sci Rep Article This paper reports a study of the electronic properties, structural stability and catalytic activity of the W(13)@Pt(42) core-shell structure using the First-principles calculations. The degree of corrosion of W(13)@Pt(42) core-shell structure is simulated in acid solutions and through molecular absorption. The absorption energy of OH for this structure is lower than that for Pt(55), which inhibits the poison effect of O containing intermediate. Furthermore we present the optimal path of oxygen reduction reaction catalyzed by W(13)@Pt(42). Corresponding to the process of O molecular decomposition, the rate-limiting step of oxygen reduction reaction catalyzed by W(13)@Pt(42) is 0.386 eV, which is lower than that for Pt55 of 0.5 eV. In addition by alloying with W, the core-shell structure reduces the consumption of Pt and enhances the catalytic efficiency, so W(13)@Pt(42) has a promising perspective of industrial application. Nature Publishing Group 2016-10-19 /pmc/articles/PMC5069721/ /pubmed/27759038 http://dx.doi.org/10.1038/srep35464 Text en Copyright © 2016, The Author(s) http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Huo, Jin-Rong
Wang, Xiao-Xu
Li, Lu
Cheng, Hai-Xia
Su, Yan-Jing
Qian, Ping
The stability and catalytic activity of W(13)@Pt(42) core-shell structure
title The stability and catalytic activity of W(13)@Pt(42) core-shell structure
title_full The stability and catalytic activity of W(13)@Pt(42) core-shell structure
title_fullStr The stability and catalytic activity of W(13)@Pt(42) core-shell structure
title_full_unstemmed The stability and catalytic activity of W(13)@Pt(42) core-shell structure
title_short The stability and catalytic activity of W(13)@Pt(42) core-shell structure
title_sort stability and catalytic activity of w(13)@pt(42) core-shell structure
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5069721/
https://www.ncbi.nlm.nih.gov/pubmed/27759038
http://dx.doi.org/10.1038/srep35464
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