The dissociative adsorption of O₂ on the bimetallic Pd₃M₂ clusters (M= Ag, Au, Co, Cu, Mn, Ni, Pt and Ru) by density functional theory

We use density functional theory to systematically investigate the adsorption and reactivity of oxygen on the bimetallic Pd₃M₂ clusters (M = Ag, Au, Co, Cu, Mn, Ni, Pt, and Ru). This is because 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. The reaction path for dissociation of oxygen molecule on these bimetallic clusters is studied using the nudge elastic band method. We will present our result for the calculated energy barriers for O₂ dissociation on these bimetallic clusters and how it changes depending on the composition of the bimetallic clusters. Moreover, we will present the effect of O₂ adsorption on the electronic properties of these Pd₃M₂ clusters. Bader charge analysis is performed to probe how the charges are transferred between the molecule and the clusters.