Effect of Cobalt on the Catalytic Properties of Platinum during the Oxidation of CO: Experimental Data and Quantum-Chemical Simulation

The oxidation of CO over Pt and Pt–Co catalysts was studied both experimentally and by quantum-chemistry calculations. Density functional theory simulation shows that CO is oxidized on Pt 13 via dissociative oxygen adsorption. The calculated activation energy for the dissociation of O 2 on Pt 13 is 56 kJ/mol. It is found that when a cobalt atom is introduced into the cluster, the activation energy falls for the stages of CO oxidation and the dissociation of O 2 . Catalytic tests performed on Pt and Pt 0.5 Co 0.5 nanopowders confirm the Pt–Co system displays high activity in the oxidation of CO.