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 journalArticlepeer-review

7 Citations (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 languageEnglish
Pages (from-to)209-215
Number of pages7
JournalCatalysis Letters
Volume29
Issue number1-2
DOIs
Publication statusPublished - 1994 Mar 1
Externally publishedYes

Keywords

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

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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