Identification and characterization of active sites and their catalytic processes - the Cu/ZnO methanol catalyst

In this paper, we review a series of hybrid QM/MM studies performed on the methanol synthesis catalyst. This work has required development of a new embedded cluster approach suitable for polar surfaces of ionic oxides, which has been implemented in the computer code ChemShell. Five themes have been pursued: simulation of polar oxide surfaces of ZnO; their hydrogenation; adsorption of reactants, intermediates and products on active sites; characterization of active sites by their spectroscopic signature; investigation of metal-support interactions and modeling of the formation and oxidation of supported nanoclusters.