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

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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.

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Authors and Affiliations

  1. Boreskov Institute of Catalysis, 630090, Novosibirsk, Russia

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

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  1. N. U. Zhanpeisov
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  2. E. A. Paukshtis
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  3. G. M. Zhidomirov
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  4. V. A. Zakharov
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Zhanpeisov, N.U., Paukshtis, E.A., Zhidomirov, G.M. et al. Cluster quantum-chemical study of the interaction of carbon monoxide with surface acid centers of highly dispersed magnesium chloride. Catal Lett 29, 209–215 (1994). https://doi.org/10.1007/BF00814266

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  • DOI: https://doi.org/10.1007/BF00814266

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