Quantum chemical SINDO1 study of vanadium pentoxide

Nurbosyn U. Zhanpeisov; Thomas Bredow; Karl Jug

doi:10.1007/BF00813739

Quantum chemical SINDO1 study of vanadium pentoxide

Nurbosyn U. Zhanpeisov, Thomas Bredow, Karl Jug

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	111-118
Number of pages	8
Journal	Catalysis Letters
Volume	39
Issue number	1-2
DOIs	https://doi.org/10.1007/BF00813739
Publication status	Published - 1996 Jun
Externally published	Yes

Keywords

H and H adsorption
Oxygen vacancies
Quantum chemical study
Vanadium pentoxide

ASJC Scopus subject areas

Catalysis
Chemistry(all)

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10.1007/BF00813739

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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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T1 - Quantum chemical SINDO1 study of vanadium pentoxide

AU - Zhanpeisov, Nurbosyn U.

AU - Bredow, Thomas

AU - Jug, Karl

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N2 - 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.

AB - 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.

KW - H and H adsorption

KW - Oxygen vacancies

KW - Quantum chemical study

KW - Vanadium pentoxide

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