Abstract
A molecular orbital study, using an atom superposition and electron delocalization (ASED) technique and cluster models of stoichiometric MnO, was applied to the investigation of the adsorption of CO in the absence and presence of coadsorbed oxygen atoms. We find evidence of both molecular and atomic adsorption on the MnO surface. CO is preferentially adsorbed vertically above a central manganese atom. CO 2 is found to adsorb more weakly than CO. The binding energies of CO and CO 2 are in promising agreement with experiment.
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