Cluster quantum chemical study of the interaction between a carbon monoxide molecule and a zinc oxide surface

N. U. Zhanpeisov; G. M. Zhidomirov; M. Baerns

doi:10.1007/BF02578495

Cluster quantum chemical study of the interaction between a carbon monoxide molecule and a zinc oxide surface

N. U. Zhanpeisov, G. M. Zhidomirov, M. Baerns

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

7 Citations (Scopus)

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_3C²⁺ cation. The calculated heat of CO adsorption, dependent on the type of covering, and the stretching frequency υ_CO are in good agreement with the available experimental data.

Original language	English
Pages (from-to)	9-12
Number of pages	4
Journal	Journal of Structural Chemistry
Volume	35
Issue number	1
DOIs	https://doi.org/10.1007/BF02578495
Publication status	Published - 1994 Jan 1
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

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10.1007/BF02578495

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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.",

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AU - Baerns, M.

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N2 - 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.

AB - 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.

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Cluster quantum chemical study of the interaction between a carbon monoxide molecule and a zinc oxide surface

Abstract

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