期刊
ACS CATALYSIS
卷 4, 期 6, 页码 1626-1631出版社
AMER CHEMICAL SOC
DOI: 10.1021/cs500202f
关键词
gold; heterogeneous catalysis; density functional theory; global optimization; TiO2; CO oxidation
资金
- Lundbeck Foundation
- Danish Council for Independent Research
- COST action [CM1104]
- Nordforsk
- Danish Center for Scientific Computing
We present a density functional theory study of the CO oxidation reaction at a Au-24 cluster supported on a rutile TiO2(110) slab. The global minimum structure of the Au-24 cluster is found using a genetic algorithm search. Catalytic sites are found at the perimeter of the Au-TiO2 interface but with strong dependence on the surface direction. It is shown how the CO oxidation reaction only happens along the [1 (1) over bar0] direction of the support and not along the [001] direction. This effect is attributed to a too weak CO binding energy along the [001] direction caused by the charge state and Au-Au coordination of the Au atoms along this direction.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据