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- W1993392069 abstract "Abstract The reactivity of vanadium pentoxide (010) surface sites with respect to adsorption of hydrogen and desorption of OH (forming reaction steps in the nucleophilic oxidation of hydrocarbons) is studied by cluster models of different size. Whereas semiempirical INDO methods are used to examine the cluster size dependence in larger substrate clusters up to V 6 O 20 , ab initio Hartree-Fock techniques are employed to study quantitative details of the chemisorptive H- and OH-surface interaction in smaller V 2 O 9 H and V 2 O 8 OH clusters. Three different oxygen adsorption sites, the vanadyl site and two bridging oxygen sites, are considered. It is found that hydrogen binds to the surface oxygen at the vanadyl site quite strongly leading to formation of an OH surface group which itself is bound strongly to the surface vanadium. At the bridging oxygen sites hydrogen can also form surface OH but this species is bound rather weakly to the substrate and can desorb from the surface. These results suggest for the nucleophilic oxidation of hydrocarbons that bridging oxygen sites rather than vanadyl sites at the V 2 O 5 surface are involved in the reaction process." @default.
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- W1993392069 date "1994-08-01" @default.
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- W1993392069 title "Ab initio and semiempirical cluster studies on the reactivity of the vanadium pentoxide (010) surface" @default.
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- W1993392069 doi "https://doi.org/10.1016/s0368-2048(14)80012-1" @default.
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