This article is cited in 10 papers

Quantum-chemical Methods in Catalysis

G. M. Zhidomirov^a, N. D. Chuvylkin<sup>b

a</sup> Institute of Catalysis Siberian Branch of the Russian Academy of Sciences, Novosibirsk
^b N. D. Zelinskii Institute of Organic Chemistry of the USSR Academy of Sciences, Moscow

Abstract: The methods and various approximations used in quantum-chemical studies of chemisorption and heterogeneous catalysis have been examined, and the principal directions and aims of these studies characterised. Particular attention has been paid to the concept of local centres in heterogeneous catalysis and its realisation in model quantum-chemical calculations. Various types of active centre on the surface of metals and oxides have been examined, and the questions of their quantum-chemical description discussed. Quantum-chemical calculations of the chemisorption and catalytic properties of the Bronsted and Lewis acidic centres of aluminosilicates and related systems have been reviewed.
The bibliography contains 90 references.

UDC: 541.128

DOI: 10.1070/RC1986v055n03ABEH003178

 English version: Russian Chemical Reviews, 1986, 55:3, 153–164

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