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Quantum chemical SINDO1 study of vanadium pentoxide

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Abstract

An improved set of parameters for vanadium in the semiempirical quantum chemical SCF MO method SINDO1 is presented. It is shown that both the geometries and heats of formation of a number of vanadium-containing compounds calculated by this method are in good agreement with available experimental data. Model clusters of increasing size are used for the study of geometric and energetic properties of vanadium pentoxide. Both hydrogen atom and proton adsorption on the (010) surface of vanadium pentoxide and a subsequent formation of different oxygen vacancies have been investigated. Based on these computational results the reactivities of V2O5-surface oxygen atoms for adsorption are discussed.

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Author notes

  1. Nurbosyn U. Zhanpeisov (Visiting Scientist)

    Present address: Institute of Catalysis, Prosp. Lavrentieva 5, 630090, Novosibirsk, Russia

Authors and Affiliations

  1. Theoretische Chemie, Universität Hannover, Am Kleinen Felde 30, 30167, Hannover, Germany

    Nurbosyn U. Zhanpeisov (Visiting Scientist), Thomas Bredow & Karl Jug

Authors
  1. Nurbosyn U. Zhanpeisov
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  2. Thomas Bredow
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  3. Karl Jug
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Zhanpeisov, N.U., Bredow, T. & Jug, K. Quantum chemical SINDO1 study of vanadium pentoxide. Catal Lett 39, 111–118 (1996). https://doi.org/10.1007/BF00813739

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  • DOI: https://doi.org/10.1007/BF00813739

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