Abstract:
An overview of recent theoretical studies relevant to problems of heterogeneous catalysis is given. Density functional slab and cluster model investigations, carried out in the group of Theoretical Chemistry at the Technical University of Munich, are exemplified by (i) adsorption on main-group and transition metals, (ii) ionic metal-oxide substrates and their interaction with CO molecules, (iii) complexes in zeolites, in particular, those with Bronsted acid centers and encaged metal species, and (iv) metals deposited on metal-oxide surfaces. It is demonstrated that modem density functional methods are powerful tools for solving a broad spectrum of problems which occur in the catalytic materials science but not yet accessible by experiment.