Theoretical insights into oxygen reduction reaction on Au-based single-atom alloy cluster catalysts

作     者：Yixuan Pu Jin-Xun Liu 蒲逸轩;刘进勋

作者机构：Key Laboratory of Precision and Intelligent ChemistrySchool of Chemistry and Materials ScienceUniversity of Science and Technology of ChinaHefei 230026China Hefei National LaboratoryUniversity of Science and Technology of ChinaHefei 230088China 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2024年第37卷第5期

页      面：573-581,I0002-I0017,I0099页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：Key Technologies R&D Program of China [2021YFA1502804] Strategic Priority Research Program of the Chinese Academy of Science [XDB0450102] National Natural Science Foundation of China [22172150, 22221003, 22222306] National Natural Science Foundation of Anhui Province [2108085QB62] USTC Research Funds of the Double First-Class Initiative [YD2060002012] Innovation Program for Quantum Science and Technology [2021ZD0303302] 

主　　题：Density functional theory Single-atom alloy cluster Oxygen reduction reaction Gold cluster Molecular dynamic simulation 

摘      要：Developing highly active alloy catalysts that surpass the performance of platinum group metals in the oxygen reduction reaction(ORR)is critical in ***-based single-atom alloy(AuSAA)clusters are gaining recognition as promising alternatives due to their potential for high ***,enhancing its activity of AuSAA clusters remains challenging due to limited insights into its actual active site in alkaline ***,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 *** 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 *** findings offer new insights into the actual active sites of AuSAA cluster catalysts,which will inform rational catalyst design in experimental settings.