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- W1973132801 abstract "The oxidation of methanol to formaldehyde on silica supported vanadium oxide is studied by density functional theory. For isolated vanadium oxide species silsesquioxane-type models are adopted. The first step is dissociative adsorption of methanol yielding CH3O(O)V(O)2 surface complexes. This makes the OV(OCH3)3 molecule a suited model system. The rate-limiting oxidation step involves hydrogen transfer from the methoxy group to the vanadyl oxygen atom. The transition state is biradicaloid and needs to be treated by the broken-symmetry approach. The activation energies for OV(OCH3)3 and the silsesquioxane surface model are 147 and 154 kJ/mol. In addition, the (OV(OCH3)3)2 dimer (a model for polymeric vanadium oxide species) and the OV(OCH3)3•+ radical cation are studied. For the latter the barrier is only 80 kJ/mol, indicating a strong effect of the charge on the energy profile of the reaction and questioning the significance of gas-phase cluster studies for understanding the activity of supported oxide catalysts." @default.
- W1973132801 created "2016-06-24" @default.
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- W1973132801 date "2005-07-19" @default.
- W1973132801 modified "2023-09-23" @default.
- W1973132801 title "Oxidation of Methanol to Formaldehyde on Supported Vanadium Oxide Catalysts Compared to Gas Phase Molecules" @default.
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- W1973132801 doi "https://doi.org/10.1021/ja051720e" @default.
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