Origin of high oxygen reduction reaction activity of Pt(12) and strategy to obtain better catalyst using sub-nanosized Pt-alloy clusters

In the present study, methods to enhance the oxygen reduction reaction (ORR) activity of sub-nanosized Pt clusters were investigated in a theoretical manner. Using ab initio molecular dynamics and Monte Carlo simulations based on density functional theory, we have succeeded in determining the origin...

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Detalles Bibliográficos
Autores principales: Miyazaki, Kasumi, Mori, Hirotoshi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5368974/
https://www.ncbi.nlm.nih.gov/pubmed/28349985
http://dx.doi.org/10.1038/srep45381
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author Miyazaki, Kasumi
Mori, Hirotoshi
author_facet Miyazaki, Kasumi
Mori, Hirotoshi
author_sort Miyazaki, Kasumi
collection PubMed
description In the present study, methods to enhance the oxygen reduction reaction (ORR) activity of sub-nanosized Pt clusters were investigated in a theoretical manner. Using ab initio molecular dynamics and Monte Carlo simulations based on density functional theory, we have succeeded in determining the origin of the superior ORR activity of Pt(12) compared to that of Pt(13). That is, it was clarified that the electronic structure of Pt(12) fluctuates to a greater extent compared to that of Pt(13), which leads to stronger resistance against catalyst poisoning by O/OH. Based on this conclusion, a set of sub-nanosized Pt-alloy clusters was also explored to find catalysts with better ORR activities and lower financial costs. It was suggested that Ga(4)Pt(8), Ge(4)Pt(8), and Sn(4)Pt(8) would be good candidates for ORR catalysts.
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spelling pubmed-53689742017-03-30 Origin of high oxygen reduction reaction activity of Pt(12) and strategy to obtain better catalyst using sub-nanosized Pt-alloy clusters Miyazaki, Kasumi Mori, Hirotoshi Sci Rep Article In the present study, methods to enhance the oxygen reduction reaction (ORR) activity of sub-nanosized Pt clusters were investigated in a theoretical manner. Using ab initio molecular dynamics and Monte Carlo simulations based on density functional theory, we have succeeded in determining the origin of the superior ORR activity of Pt(12) compared to that of Pt(13). That is, it was clarified that the electronic structure of Pt(12) fluctuates to a greater extent compared to that of Pt(13), which leads to stronger resistance against catalyst poisoning by O/OH. Based on this conclusion, a set of sub-nanosized Pt-alloy clusters was also explored to find catalysts with better ORR activities and lower financial costs. It was suggested that Ga(4)Pt(8), Ge(4)Pt(8), and Sn(4)Pt(8) would be good candidates for ORR catalysts. Nature Publishing Group 2017-03-28 /pmc/articles/PMC5368974/ /pubmed/28349985 http://dx.doi.org/10.1038/srep45381 Text en Copyright © 2017, 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
Miyazaki, Kasumi
Mori, Hirotoshi
Origin of high oxygen reduction reaction activity of Pt(12) and strategy to obtain better catalyst using sub-nanosized Pt-alloy clusters
title Origin of high oxygen reduction reaction activity of Pt(12) and strategy to obtain better catalyst using sub-nanosized Pt-alloy clusters
title_full Origin of high oxygen reduction reaction activity of Pt(12) and strategy to obtain better catalyst using sub-nanosized Pt-alloy clusters
title_fullStr Origin of high oxygen reduction reaction activity of Pt(12) and strategy to obtain better catalyst using sub-nanosized Pt-alloy clusters
title_full_unstemmed Origin of high oxygen reduction reaction activity of Pt(12) and strategy to obtain better catalyst using sub-nanosized Pt-alloy clusters
title_short Origin of high oxygen reduction reaction activity of Pt(12) and strategy to obtain better catalyst using sub-nanosized Pt-alloy clusters
title_sort origin of high oxygen reduction reaction activity of pt(12) and strategy to obtain better catalyst using sub-nanosized pt-alloy clusters
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5368974/
https://www.ncbi.nlm.nih.gov/pubmed/28349985
http://dx.doi.org/10.1038/srep45381
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