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>Catalytic role of metal oxides in gold-based catalysts: A first principles study of CO oxidation on TiO2 supported Au - art. no. 266102
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Catalytic role of metal oxides in gold-based catalysts: A first principles study of CO oxidation on TiO2 supported Au - art. no. 266102
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. References: 22
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机译:使用密度泛函理论计算研究了 TiO2 负载 Au 上的 CO 氧化。已经确定了氧化物的重要催化作用:(i)CO氧化发生在金和氧化物之间的界面处,具有非常小的阻挡;(ii)界面处的O-2吸附是反应的关键步骤。进一步研究了氧化物促进效应的物理来源:氧化物增强了从Au到O-2反键态的电子转移,从而产生了(i)吸附的O-2,Au和Ti阳离子之间的强离子键合;(ii)O-2对CO氧化的显著活化。[参考文献: 22]
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