Cluster Quantum Chemical Study of the Interaction Between a Carbon Monoxide Molecule and a Zinc Oxide Surface Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 1994, Volume: 35, Number: 1, Pages: 9-12 Pages count : 4 DOI: 10.1007/BF02578495 | ||||
Tags | Lone Electron Pair; Molecular Cluster; Ammonia Molecule; Electron Density Transfer; Vacant Orbital | ||||
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Abstract:
This paper gives the results of quantum chemical MINDO/3 calculations of carbon monoxide adsorption on the ZnO polar (0001) surface. The energetically most favorable one-center adsorption of carbon monoxide on the ZnO (0001) surface occurs by the electron density transfer from the lone electron pair of CO carbon to the vacant orbital of the Zn 3C 2+ cation. The calculated heat of CO adsorption, dependent on the type of covering, and the stretching frequency υCO are in good agreement with the available experimental data.
Cite:
Zhanpeisov N.U.
, Zhidomirov G.M.
, Baerns M.
Cluster Quantum Chemical Study of the Interaction Between a Carbon Monoxide Molecule and a Zinc Oxide Surface
Journal of Structural Chemistry. 1994. V.35. N1. P.9-12. DOI: 10.1007/BF02578495 WOS Scopus РИНЦ
Cluster Quantum Chemical Study of the Interaction Between a Carbon Monoxide Molecule and a Zinc Oxide Surface
Journal of Structural Chemistry. 1994. V.35. N1. P.9-12. DOI: 10.1007/BF02578495 WOS Scopus РИНЦ
Original:
Жанпеисов Н.У.
, Жидомиров Г.М.
, Баернс М.
Кластерное квантово-химическое исследование взаимодействия молекулы моноксида углерода с поверхностью оксида цинка
Журнал структурной химии. 1994. Т.35. №1. С.12-16. РИНЦ
Кластерное квантово-химическое исследование взаимодействия молекулы моноксида углерода с поверхностью оксида цинка
Журнал структурной химии. 1994. Т.35. №1. С.12-16. РИНЦ
Dates:
Submitted: | Apr 8, 1993 |
Published print: | Jan 1, 1994 |
Identifiers:
Web of science | WOS:A1994PG18800002 |
Scopus | 2-s2.0-51249169440 |
Elibrary | 29277357 |
OpenAlex | W2080389954 |