Adsorption of benzene on the Ru-Zn/Ru(0001) surface alloy surface: a density functional theory study
Journal Title: Science Paper Online - Year 2008, Vol 3, Issue 12
Abstract
In this paper, the adsorption of benzene on the Ru-Zn/Ru(0001) surface alloy was investigated by density functional theory in order to improve the understanding to the reaction mechanism of the partial hydrogenation of benzene on the Ru-Zn alloy catalyst. Calculation results show that the heat of adsorption of benzene on the Ru-Zn/Ru(0001) surface decreases by about 60% when the adsorption sites are directly related to the Zn atoms. The repulsion between the Zn atom and the carbon atoms of benzene distorts the spatial symmetry between the bonding orbitals of benzene and the valence orbitals of the surface Ru atoms, which is unfavorable to the adsorption of benzene on the alloy surface. When the adsorption site doesn’t involve the Zn atom, the neighboring Zn atom actually has no influence on the adsorption of benzene on the alloy surface.
Authors and Affiliations
Peiqing YUAN, Yueming MA, Huimin HE, Zhenmin CHENG, Weikang YUAN
Keywords
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