Origin of high oxygen reduction reaction activity of Pt 12 and strategy to obtain better catalyst using sub-nanosized Pt-alloy clusters
作者： Kasumi Miyazaki , Hirotoshi Mori
DOI: 10.1038/SREP45381
关键词: Materials science 、 High oxygen 、 Redox 、 Catalysis 、 Alloy 、 Chemical engineering 、 Catalyst poisoning 、 Electronic structure 、 Monte Carlo method 、 Density functional theory
摘要: In the present study, methods to enhance 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 determining origin superior ORR Pt12 compared that Pt13. That is, it was clarified electronic structure fluctuates greater extent Pt13, which leads stronger resistance against catalyst poisoning by O/OH. Based this conclusion, set Pt-alloy also explored find catalysts with better activities lower financial costs. It suggested Ga4Pt8, Ge4Pt8, Sn4Pt8 would be good candidates for catalysts.
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