Abstract
An atom superposition electron delocalization (ASED) molecular orbital technique is employed in this study of catalytic properties of transition metal oxides. Cluster models of stoichiometric iron oxide, nickel oxide and zinc oxide surfaces are used in the investigation of reactions of carbon monoxide, in the absence and presence of preadsorbed oxygen atoms. We predict that oxygen preferentially adsorbs to the atop metal site, suggesting the dissociative adsorption of molecular oxygen. Carbon monoxide, oriented vertically above the surface with the carbon end down, also prefers to adsorb on the atop site. Carbon dioxide is predicted to adsorb more weakly than carbon monoxide in the presence of preadsorbed oxygen atoms, and we find evidence for reaction of carbon monoxide with lattice oxygen as well. The structures and energy levels are examined, and theoretical results compared with experiments.
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