Quantum chemical SINDO1 study of vanadium pentoxide

Nurbosyn U. Zhanpeisov, Thomas Bredow, Karl Jug

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24 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)111-118
Number of pages8
JournalCatalysis Letters
Volume39
Issue number1-2
DOIs
Publication statusPublished - 1996 Jun
Externally publishedYes

Keywords

  • H and H adsorption
  • Oxygen vacancies
  • Quantum chemical study
  • Vanadium pentoxide

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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