Citation: GU Yong-Bing, CAI Qiu-Xia, CHEN Xian-Lang, ZHUANG Zhen-Zhan, ZHOU Hu, ZHUANG Gui-Lin, ZHONG Xing, MEI Dong-Hai, WANG Jian-Guo. Theoretical Insights into Role of Interface for CO Oxidation on Inverse Al₂O₃/Au(111) Catalysts[J]. Acta Physico-Chimica Sinica, ;2016, 32(7): 1674-1680. doi: 10.3866/PKU.WHXB2016032806 shu

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

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 Date: 23 January 2016
Revised Date: 28 March 2016

Fund Project: The project was supported by the National Key Basic Research Program of China (973) (20¹³CB733501) and National Natural Science Foundation of China (21176221, 21136001, 21101137, 21306169, 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.
- Inverse catalyst,
- Au catalyst,
- CO oxidation,
- Density functional theory,
- Interfacial site
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沈阳化工大学材料科学与工程学院沈阳 110142

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