The adsorption of oxygen on bimetallic Pd₃M₂ clusters (M= Ag, Au, Co, Cu, Mn, Ni, Pt and Ru) with and without alumina support by Density Functional Theory

We use density functional theory to systematically investigate the adsorption of oxygen on the bimetallic Pd₃M₂ clusters (M = Ag, Au, Co, Cu, Mn, Ni, Pt, and Ru) with and without supported alumina. Small bimetallic clusters with high surface area to volume ratio often offers, higher stability, greater selectivity, and sometimes superior activity than the pure metal counterparts. We explore different adsorption sites for molecular oxygen, which can be oriented in a vertical or horizontal direction with respect to the cluster, as well as atomic oxygen on these bimetallic Pd₃M₂ clusters. We also investigate how the presence of an alumina support affect the molecular and atomic oxygen adsorption energy on these bimetallic clusters. Moreover, we will present the effect of oxygen adsorption on the electronic properties of these Pd₃M₂ clusters with and without alumina support. Bader charge analysis is performed to probe how the charges are transferred between the atomic and molecule oxygen with these bimetallic clusters and its effect is compared with the presence and absence of the alumina substrate.