Cluster quantum-chemical study of the interaction of carbon monoxide with surface acid centers of highly dispersed magnesium chloride

N. U. Zhanpeisov; E. A. Paukshtis; G. M. Zhidomirov; V. A. Zakharov

doi:10.1007/BF00814266

Cluster quantum-chemical study of the interaction of carbon monoxide with surface acid centers of highly dispersed magnesium chloride

N. U. Zhanpeisov, E. A. Paukshtis, G. M. Zhidomirov, V. A. Zakharov

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

1 Citation (Scopus)

Abstract

Within the MINDO/3 method, cluster models giving a description of highly dispersed magnesium chloride containing all sets of acid sites, i.e. three-, four- and five-coordinate magnesium ions, and surface hydroxyl groups have been proposed. Three types of CO adsorption complexes on the magnesium chloride surface have been considered. The C-O stretching frequencies of these adsorption complexes and the O-H stretching frequencies of hydroxyl groups on magnesium chloride calculated by a harmonic oscillator approach are in good agreement with available experimental and theoretical data.

Original language	English
Pages (from-to)	209-215
Number of pages	7
Journal	Catalysis Letters
Volume	29
Issue number	1-2
DOIs	https://doi.org/10.1007/BF00814266
Publication status	Published - 1994 Mar 1
Externally published	Yes

Keywords

carbon monoxide adsorption
magnesium chloride
quantum-chemical MINDO/3 calculations

ASJC Scopus subject areas

Catalysis
Chemistry(all)

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10.1007/BF00814266

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title = "Cluster quantum-chemical study of the interaction of carbon monoxide with surface acid centers of highly dispersed magnesium chloride",

abstract = "Within the MINDO/3 method, cluster models giving a description of highly dispersed magnesium chloride containing all sets of acid sites, i.e. three-, four- and five-coordinate magnesium ions, and surface hydroxyl groups have been proposed. Three types of CO adsorption complexes on the magnesium chloride surface have been considered. The C-O stretching frequencies of these adsorption complexes and the O-H stretching frequencies of hydroxyl groups on magnesium chloride calculated by a harmonic oscillator approach are in good agreement with available experimental and theoretical data.",

keywords = "carbon monoxide adsorption, magnesium chloride, quantum-chemical MINDO/3 calculations",

author = "Zhanpeisov, {N. U.} and Paukshtis, {E. A.} and Zhidomirov, {G. M.} and Zakharov, {V. A.}",

year = "1994",

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doi = "10.1007/BF00814266",

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volume = "29",

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journal = "Catalysis Letters",

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T1 - Cluster quantum-chemical study of the interaction of carbon monoxide with surface acid centers of highly dispersed magnesium chloride

AU - Zhanpeisov, N. U.

AU - Paukshtis, E. A.

AU - Zhidomirov, G. M.

AU - Zakharov, V. A.

PY - 1994/3/1

Y1 - 1994/3/1

N2 - Within the MINDO/3 method, cluster models giving a description of highly dispersed magnesium chloride containing all sets of acid sites, i.e. three-, four- and five-coordinate magnesium ions, and surface hydroxyl groups have been proposed. Three types of CO adsorption complexes on the magnesium chloride surface have been considered. The C-O stretching frequencies of these adsorption complexes and the O-H stretching frequencies of hydroxyl groups on magnesium chloride calculated by a harmonic oscillator approach are in good agreement with available experimental and theoretical data.

AB - Within the MINDO/3 method, cluster models giving a description of highly dispersed magnesium chloride containing all sets of acid sites, i.e. three-, four- and five-coordinate magnesium ions, and surface hydroxyl groups have been proposed. Three types of CO adsorption complexes on the magnesium chloride surface have been considered. The C-O stretching frequencies of these adsorption complexes and the O-H stretching frequencies of hydroxyl groups on magnesium chloride calculated by a harmonic oscillator approach are in good agreement with available experimental and theoretical data.

KW - carbon monoxide adsorption

KW - magnesium chloride

KW - quantum-chemical MINDO/3 calculations

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SP - 209

EP - 215

JO - Catalysis Letters

JF - Catalysis Letters

IS - 1-2

ER -

Cluster quantum-chemical study of the interaction of carbon monoxide with surface acid centers of highly dispersed magnesium chloride

Abstract

Keywords

ASJC Scopus subject areas

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