Oxidation of carbon monoxide on Rh(111): a density functional theory study.

The adsorption of CO on the oxygen precovered Rh(111) and the oxidation of CO are investigated with density functional theory. The preferred adsorption site and the possible reaction channel are determined. The experimentally observed inertness of the (2 x 2)-O-CO structure is explained by the reaction barrier and the stability of the reactants.