Cluster quantum chemical study of interaction of molecules with a magnesium oxide surface. I. Dissociative chemisorption of hydrogen and methane molecules

N. U. Zhanpeisov, A. G. Pel'menshchiko, G. M. Zhidomiro

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

We have expanded the parameterization of the MINDO/3 quantum chemical method for consideration of compounds containing magnesium atoms. Within the supermolecular approximation, we consider the reactions of dissociative chemisorption of H2 and CH4 molecules on a dehydroxylated MgO surface.

Original languageEnglish
Pages (from-to)491-496
Number of pages6
JournalKinetics and Catalysis
Volume31
Issue number3 pt 1
Publication statusPublished - 1990 Nov 1
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Modelling and Simulation
  • Computer Science Applications

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