Simulation of CO Oxidation in the Presence of Cyclic Gold Thiolate Complexes: The Effect of a Ligand

Abstract

The interaction of CO and O₂ and the subsequent oxidation of CO in the presence of cyclic thiolate and dithiolate complexes of Au(I), which represent the model fragments of thiolate-protected gold clusters, were studied using the density functional theory (PBE). On the basis of the calculated values, it was shown that O₂ and CO were weakly bound to a cyclic thiolate complex of Au(I). In the presence of a dithiolate complex, the activation of O₂ and CO and the subsequent oxidation of CO occurred with low activation energies. The results obtained demonstrate the important role of ligands in the catalytic process.