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• W2603164655 abstract "Abstract 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." @default.
• W2603164655 created "2017-04-07" @default.
• W2603164655 creator A5002040903 @default.
• W2603164655 creator A5060881678 @default.
• W2603164655 date "2017-03-28" @default.
• W2603164655 modified "2023-09-26" @default.
• W2603164655 title "Origin of high oxygen reduction reaction activity of Pt12 and strategy to obtain better catalyst using sub-nanosized Pt-alloy clusters" @default.
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• W2603164655 doi "https://doi.org/10.1038/srep45381" @default.
• W2603164655 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5368974" @default.
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• W2603164655 hasPublicationYear "2017" @default.
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