CO oxidation is a vital catalytic reaction for environmental purification,facing challenges due to the cata-lysts applied to oxidize CO are mainly rare and expensive noble catalysts.Since the high atomic availabil-ity,catalytic efficiency,and selectivity of single-atom catalysis,it has been widely studied and proven to be brilliant in CO oxidation.Au single-atom catalysts are regarded as excellent single-atom catalysts in ox-idizing CO,whose progress is limited by the indistinct understanding of the reaction mechanism and role of the active atom.Hence,DFT calculation was used to investigate CO oxidation processes,active mech-anisms,and the role of Au single-atom.Graphene involving prominent physical and chemical properties was selected as a model supporter.The single-atom support graphene materials exhibit better CO oxida-tion activities than pristine graphene,among which CO oxidation property on Au/GP is the highest with a 0.38 eV rate-determining barrier following ER mechanism.The outstanding performances including excel-lent electronic structures,adsorption properties,and strong activation of intermediate products contribute to the high CO oxidation activity of Au/GP,and the Au single-atom is the active center.Our work pro-vides a novel guide for single-atom catalytic CO oxidation,accelerating the development of single-atom catalvsis.

Ping Yan;Song Shu;Xian Shi;Jianjun Li

College of Architecture and Environment,Sichuan University,Chengdu 610065,China;Institute of Fundamental and Frontier Sciences,University of Electronic Science and Technology of China,Chengdu 611731,China

中国化学快报（英文版）

[1]Ping Yan;Song Shu;Xian Shi;Jianjun Li-.Promotion effect of Au single-atom support graphene for CO oxidation)[J].中国化学快报（英文版）,2022(11):4822-4827

availabil,idizing,catalvsis

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