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Theoretical insights into oxygen reduction reaction on Au-based single-atom alloy cluster catalysts
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作者 yixuan pu Jin-Xun Liu 《Chinese Journal of Chemical Physics》 SCIE EI CAS 2024年第5期573-581,I0002-I0017,I0099,共26页
Developing highly active alloy catalysts that surpass the performance of platinum group metals in the oxygen reduction reaction(ORR)is critical in electrocatalysis.Gold-based single-atom alloy(AuSAA)clusters are gaini... Developing highly active alloy catalysts that surpass the performance of platinum group metals in the oxygen reduction reaction(ORR)is critical in electrocatalysis.Gold-based single-atom alloy(AuSAA)clusters are gaining recognition as promising alternatives due to their potential for high activity.However,enhancing its activity of AuSAA clusters remains challenging due to limited insights into its actual active site in alkaline environments.Herein,we studied a variety of Au_(54)M_(1) SAA cluster catalysts and revealed the operando formed MO_(x)(OH)_(y) complex acts as the crucial active site for catalyzing the ORR under the basic solution condition.The observed volcano plot indicates that Au_(54)Co_(1),Au_(54)M_(1),and Au_(54)Ru_(1) clusters can be the optimal Au_(54)M_(1) SAA cluster catalysts for the ORR.Our findings offer new insights into the actual active sites of AuSAA cluster catalysts,which will inform rational catalyst design in experimental settings. 展开更多
关键词 Density functional theory Single-atom alloy cluster Oxygen reduction reaction Gold cluster Molecular dynamic simulation
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