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期刊论文
Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Studyof CO Oxidation on TiO2 Supported Au
，-0001，（）：
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 interfacebetween Au and the oxide with a very small barrier; and (ii) O2 adsorption at the interface is the keystep in the reaction. The physical origin of the oxide promotion effect has been further investigated: Theoxide enhances electron transfer from the Au to the antibonding states of O2, giving rise to (i) strongionic bonding between the adsorbed O2, Au, and the Ti cation; and (ii) a significant activation of O2towards CO oxidation.
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