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Identification of the Catalytic Site at the Interface Perimeter of Au Clusters on Rutile TiO2(110)

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journal contribution
posted on 2015-12-17, 02:29 authored by Lasse B. Vilhelmsen, Bjørk Hammer
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 [11̅0] 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.