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
Descripción
Sumario: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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