Effect of Spin Multiplicity in O Adsorption and Dissociation on Small Bimetallic AuAg Clusters.

To dispose of atomic oxygen, it is necessary the O activation; however, an energy barrier must be overcome to break the O-O bond. This work presents theoretical calculations of the O adsorption and dissociation on small pure Au and Ag and bimetallic AuAg (n + m ≤ 6) clusters using the density functional theory (DFT) and the zeroth-order regular approximation (ZORA) to explicitly include scalar relativistic effects. The most stable AuAg clusters contain a higher concentration of Au with Ag atoms located in the center of the cluster.