Lawrence Berkeley National Laboratory

We have reviewed the interaction of water, gases, and other complexes with metal oxide surfaces. Our work is divided into two parts. In the first part we discuss the general aspects of the substrate-adsorbate interaction, i.e., historical, comparison with metal surfaces, geometrical, crystal structures, defects, adic-base and oxidation-reduction, surface reactions, experimental techniques and theoretical-computational modeling and simulation techniques. In the second art we discuss the results of theoretical-computational work on metal oxide surfaces, focusing on MgO, SnO^2, TiO^2 and ZnO which have been investigated by our group. We analyze adsorption and dissociation energetics, charge distribution and transfer, using both NBO and Mulliken popultions, transition states, optimized geometies, lateral interactions, effects of defects, impurities, vacancies, electronic structure, Fermi level, density of states, cluster and basis sets size effects.