THEORETICAL MODELLING OF CHEMISORPTION AND REACTIONS ON METAL-OXIDE SURFACES

摘要

Our approach to modelling metal-oxide surfaces and interactions of small molecules with these is described with particular emphasis on the determination of surface structure (using pair-potential simulations) and the embedding of the cluster-models. The electrostatic potentials obtained from different models are discussed and the computational strategy is described. Examples include the binding energy of CO to MgO(100), interaction of water with Cu_2O(100), hydrogen dissociation over differently reconstructed ZnO surfaces. The static exchange approach to X-ray spec-troscopies is described and applied to core excitons at alkaline-earth oxide surfaces.