A covalent model for the bonding of adsorbed hydrocarbon fragments on the (111) face of platinum
作者： C. Minot , M.A. Van Hove , G.A. Somorjai
DOI: 10.1016/0039-6028(83)90040-7
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摘要: A systematic molecular orbital study of the location CHn and C-CHn (n = 1, 2, 3) species on a Pt(111) single-crystal surface has been performed by using both cluster model band structure calculation within framework Extended Huckel Theory (EHT). These may be involved in hydrogenation/dehydrogenation processes hydrocarbons. The observed dependence adsorption site number hydrogens fragments suggests that any C-H bond breaking must involve change adsorbate bonding site. carbon is found to located such way as complete its tetravalancy. Thus, CH occupies three-fold coordinated hollow site, CH2 two-fold bridge CH3 one-fold top C-CH3 perpendicular agreement with experimental observations. It also displacement C-CH2-R makes β C-R cleavage easier.
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