Dissociative Adsorption of O<sub>2</sub> on Ag<sub>3</sub>Au(111) Surface: A Density Functional Theory Study

oleh: Yanlin Yu, Mingan Fu, Huaizhang Gu, Lei Wang, Wanxiu Liu, Qian Xie, Guojiang Wu

Format: Article
Diterbitkan: MDPI AG 2024-05-01

Deskripsi

The catalytic efficiency of oxygen reduction catalysts is notably influenced by the dissociative adsorption of O<sub>2</sub>. We conducted a systematic investigation into the dissociative adsorption of O<sub>2</sub> on the Ag<sub>3</sub>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</sub>Au(111) surface. Regarding the dissociation of O<sub>2</sub>, 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</sub> on the Ag<sub>3</sub>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.