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Title

Oxidation of methanol to formaldehyde catalyzed by V2O5 : A density functional theory study

Authors
Baiker, Alfons
Gilardoni, François
Volta, Jean-Claude
Published in Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical. 2002, vol. 106, no. 37, p. 9659-9667
Abstract The adsorption of methanol on V2O5 and its mild oxidation to formaldehyde has been studied applying density functional theory. The model used throughout is a cluster model saturated by hydrogen atoms. It is shown that the adsorption of methanol is energetically favored if the cluster is partially reduced (i.e., protonated because of the dissociative adsorption of water). Methanol behaves as a soft base and adsorbs as a methoxonium cation. The proposed mechanism is based on two steps, the first being the dissociation of methanol to form a methoxy group on the surface. This dissociation occurs between the oxygen and the carbon atoms of methanol. Finally, for the second step, which corresponds to the desorption of formaldehyde, the calculations show that filling of the vanadyl oxygen vacancy created by formaldehyde desorption is crucial to cope with an energetically feasible reaction pathway.
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Research group Groupe Weber
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BOULET, Pascal et al. Oxidation of methanol to formaldehyde catalyzed by V2O5 : A density functional theory study. In: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical, 2002, vol. 106, n° 37, p. 9659-9667. https://archive-ouverte.unige.ch/unige:3506

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Deposited on : 2009-10-02

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