Catalytic role of metal oxides in gold-based catalysts:: A first principles study of CO oxidation on TiO2 supported Au -: art. no. 266102

被引：383

作者：

Liu, ZP

Gong, XQ

Kohanoff, J

Sanchez, C

Hu, P ^{[1
]}

机构：

[1] Queens Univ Belfast, Sch Chem, Belfast BT9 5AG, Antrim, North Ireland

[2] Queens Univ Belfast, Sch Math & Phys, Atomist Simulat Grp, Belfast BT7 1NN, Antrim, North Ireland

来源：

PHYSICAL REVIEW LETTERS | 2003年 / 91卷 / 26期

关键词：

D O I：

10.1103/PhysRevLett.91.266102

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

CO oxidation on TiO2 supported Au has been studied using density functional theory calculations. Important catalytic roles of the oxide have been identified: (i) CO oxidation occurs at the interface between Au and the oxide with a very small barrier; and (ii) O-2 adsorption at the interface is the key step in the reaction. The physical origin of the oxide promotion effect has been further investigated: The oxide enhances electron transfer from the Au to the antibonding states of O-2, giving rise to (i) strong ionic bonding between the adsorbed O-2, Au, and the Ti cation; and (ii) a significant activation of O-2 towards CO oxidation.

引用

页数：4

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