OXIDATION OF HYDROCARBONS ON TRANSITION-METAL OXIDE CATALYSTS - QUANTUM CHEMICAL STUDIES

This review points out the role of quantum chemistry in understanding the mechanism of catalytic oxidation of hydrocarbons on transition metal oxides and presents an overview of fundamental experimental information necessary to explain the elementary steps of these reactions. The problem of modelling heterogeneous catalysis is divided into three aspects: nature of the surface, interaction of atoms or molecules with the surface and the nature of the reactions occurring in the absence of catalyst. Each aspect is examined on the basis of the results obtained from quantum chemical calculations. Heterogeneous oxidation of both aliphatic (propene, butene-1) and aromatic (benzene, toluene, o-xylene) hydrocarbons is discussed as an example.