PERIODIC DFT STUDY OF ISOMORPHOUS INCORPORATION OF A V ION INTO (100) AND (001) ANATASE SURFACE LAYERS

Nelly A. Kachurovskaya, Georgii M. Zhidomirov and Christian Minot ()
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Nelly A. Kachurovskaya: Laboratoire de Chimie Théorique, and UMR 7616, CNRS Université Pierre et Marie Curie, Tour 22-23, 1er étage Case 137, 4, place Jussieu, 75252 Paris Cedex 05, France;
Georgii M. Zhidomirov: Boreskov Institute of Catalysis, Pr. Lavrentieva 5, Novosibirsk 630090, Russia
Christian Minot: Laboratoire de Chimie Théorique, and UMR 7616, CNRS Université Pierre et Marie Curie, Tour 22-23, 1er étage Case 137, 4, place Jussieu, 75252 Paris Cedex 05, France;

Surface Review and Letters (SRL), 2002, vol. 09, issue 03n04, 1425-1430

Abstract: Two models of a V2O5catalyst supported on TiO2are compared using DFT-GGA periodic calculations. In the first one, the energetically least favorable, a surface Ti atom of the TiO2anatase is substituted by a V atom, leading to a V+4ion as active site. In the second model, the Ti atom is substituted by a VOH group; pentacoordinated V+5ions are formed at the surface. This model leads to the most stable system with a gap between the occupied band mainly localized on the oxygen ions and the vacant band mainly localized on the metal ions. For the (100) face, it is concluded that the substitutions occur with the same energies at first neighbor and second neighbor metal positions. The adsorption energies are slightly larger for the (001) face, which is more stable.

Keywords: VOx/TiO2; supported catalyst; periodic DFT calculations (search for similar items in EconPapers)
Date: 2002
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DOI: 10.1142/S0218625X02003962

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