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...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group
2016
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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. |
format | Online Article Text |
id | pubmed-5069721 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | Nature Publishing Group |
record_format | MEDLINE/PubMed |
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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