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.