Modelling of catalysts and its relation to experimental problems

Abstract

We illustrate the role of both computer simulation and the evaluation of electronic structure in the study of solid heterogeneous catalysis by reference to recent work in this laboratory on ( a ) microporous materials (that have a spatially uniform distribution of accessible active sites) and ( b ) non-porous metal oxides. Computational methodologies may be used to model, first, the structure of the uniform catalysts both before and after thermal activation, second, the docking and diffusion of molecules in solids and on their surfaces; and, third, the reaction pathways of molecules at the active site. We highlight recent successes in modelling (i) the structures of zeolitic solids, (ii) the sorption of hydrocarbons within them, (iii) the protonation of small molecules at the Bronsted acid sites in uniform solid acid (zeolite) catalysts, and (iv) the reactions of small molecules on CeO 2 and MgO surfaces.