Dissociative Adsorption of O[sub.2] on Ag[sub.3]Au Surface: A Density Functional Theory Study

The catalytic efficiency of oxygen reduction catalysts is notably influenced by the dissociative adsorption of O[sub.2]. We conducted a systematic investigation into the dissociative adsorption of O[sub.2] on the Ag[sub.3]Au(111) surface using ab initio density functional theory (DFT) calculations. Our computational findings indicate that adsorption the configuration designated t-b-t exhibits favorable energetics on the Ag[sub.3]Au(111) surface. Regarding the dissociation of O[sub.2], we identified a reasonable dissociation pathway, which proceeds from the initial t-b-t state to the creation of two oxygen atoms that occupy a set of neighboring fcc sites. Furthermore, our analysis indicates that the adsorption of O[sub.2] on the Ag[sub.3]Au(111) surface is less favored thermodynamically and more difficult to dissociate than that on the Ag(111) surface. This study furnishes a theoretical framework elucidating the prospective utilization of Ag-Au alloy in the capacity of oxygen reduction catalysts.