Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (7): 1674-1680.doi: 10.3866/PKU.WHXB2016032806

• ARTICLE • Previous Articles     Next Articles

Theoretical Insights into Role of Interface for CO Oxidation on Inverse Al2O3/Au(111) Catalysts

Yong-Bing GU1,3,Qiu-Xia CAI1,Xian-Lang CHEN1,Zhen-Zhan ZHUANG1,Hu ZHOU1,Gui-Lin ZHUANG1,Xing ZHONG1,Dong-Hai MEI2,Jian-Guo WANG1,*()   

  1. 1 College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P. R. China
    2 Institute for Integrated Catalysis, Pacific Northwest National Laboratory, Richland 99352, Washington, USA
    3 Department of Chemistry and Chemical Engineering, Lishui University, Lishui 323000, Zhejiang Province, P. R. China
  • Received:2016-01-23 Published:2016-07-08
  • Contact: Jian-Guo WANG
  • Supported by:
    the National Key Basic Research Program of China (973)(2013CB733501);National Natural Science Foundation of China(21176221);National Natural Science Foundation of China(21136001);National Natural Science Foundation of China(21101137);National Natural Science Foundation of China(21306169);National Natural Science Foundation of China(91334013)


Au catalysts supported on an oxide show excellent activity in CO oxidation under moderate conditions. Many experiments and theoretical calculations have shown the important role of the interface between Au and the oxide support during CO oxidation. Inverse catalysts provide an alternative way to probe the role of the interface. We used Al2O3/Au(111) as a model inverse catalyst in this study, and used density functional theory to investigate the properties of Al2O3/Au(111), the interface between Al2O3 and Au(111), the adsorption of O2, and CO oxidation over Al2O3/Au(111). Our theoretical calculations show that small Al2O3 clusters are strongly bound on the Au(111) surface as a result of charge transfer. The results for O2 adsorption on different sites indicate that the interfacial site is the most stable one because of simultaneous bonding of O2 with Au and Al atoms. The full catalytic cycles for CO oxidation by O2 by either an association or dissociation pathway were investigated. Oxidation in the association pathway is significantly easier than that in the dissociation one; the participation of CO makes dissociation of the adsorbed O2 easier. This study reveals not only the origin of inverse catalysts for CO oxidation but also the role of the interface in CO oxidation on Au catalysts.

Key words: Inverse catalyst, Au catalyst, CO oxidation, Density functional theory, Interfacial site