Quantum-chemical Methods in Catalysis

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.