Role of bimetallic Au-Ir subnanometer clusters mediating O adsorption and dissociation on anatase TiO (101).

A comprehensive computational study on the oxygen molecule (O) adsorption and activation on bimetallic Au-Ir subnanometer clusters supported on TiO(101)- up to five atoms in size-is performed. A global optimization density functional theory-based basin-hopping algorithm is used to determine putative global minima configurations of both mono- and bimetallic clusters supported on the metal oxide surface for all sizes and compositions. Our results indicate a strong cluster-oxide interaction for monometallic Ir clusters with calculated adsorption energy (E) values ranging from -3.