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Periodic Dft Study Of Isomorphous Incorporation Of A V Ion Into (100) And (001) Anatase Surface Layers

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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;
    Boreskov Institute of Catalysis, Pr. Lavrentieva 5, Novosibirsk 630090, Russia)

  • 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;
    Boreskov Institute of Catalysis, Pr. Lavrentieva 5, Novosibirsk 630090, Russia)

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.

Suggested Citation

  • Nelly A. Kachurovskaya & Georgii M. Zhidomirov & Christian Minot, 2002. "Periodic Dft Study Of Isomorphous Incorporation Of A V Ion Into (100) And (001) Anatase Surface Layers," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 9(03n04), pages 1425-1430.
    • Handle: RePEc:wsi:srlxxx:v:09:y:2002:i:03n04:n:s0218625x02003962
    DOI: 10.1142/S0218625X02003962
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    Keywords

    VOx/TiO2; supported catalyst; periodic DFT calculations;
    All these keywords.

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