Identification of the Catalytic Site at the Interface Perimeter of Au Clusters on Rutile TiO2(110)
Identification of the Catalytic Site at the Interface Perimeter of Au Clusters on Rutile TiO2(110)
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DOI：
10.1021/cs500202f
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发表时间：
2014-04
期刊：
影响因子：
12.9
通讯作者：
L. Vilhelmsen;B. Hammer
中科院分区：
文献类型：
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作者：
L. Vilhelmsen;B. Hammer
我们提出了一种密度泛函理论研究在金红石型TiO2（110）板上支撑的Au24簇上CO氧化反应。利用遗传算法搜索Au24簇的全局最小结构。催化位点位于Au-TiO2界面的周长，但对表面方向有很强的依赖性。结果表明，CO氧化反应只沿载体的[110]方向发生，而不沿载体的[001]方向发生。这种效应是由于Au原子沿该方向的电荷态和Au - Au配位导致沿[001]方向的CO结合能过弱。
We present a density functional theory study of the CO oxidation reaction at a Au24 cluster supported on a rutile TiO2(110) slab. The global minimum structure of the Au24 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 [110] 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.