First Principles Study of O<sub>2</sub> Dissociative Adsorption on Pt-Skin Pt<sub>3</sub>Cu(111) Surface

oleh: Yanlin Yu, Huaizhang Gu, Mingan Fu, Ying Wang, Xin Fan, Mingqu Zhang, Guojiang Wu

Format: Article
Diterbitkan: MDPI AG 2024-06-01

Deskripsi

The O<sub>2</sub> dissociative adsorption serves as a pivotal criterion for assessing the efficacy of oxygen reduction catalysts. We conducted a systematic investigation into O<sub>2</sub> dissociative adsorption on the Pt-skin Pt<sub>3</sub>Cu(111) surface by means of the density functional theory (DFT). The computational findings reveal that the O<sub>2</sub> adsorption on Pt-skin Pt<sub>3</sub>Cu(111) surface exhibits comparatively lower stability when contrasted with that on the Pt(111) surface. For O<sub>2</sub> dissociation, two paths have been identified. One progresses from the t-f-b state towards the generation of two oxygen atoms situated within nearest-neighbour hcp sites. The other commences from the t-b-t state, leading to the generation of two oxygen atoms occupying nearest-neighbour fcc sites. Moreover, the analysis of the energy barrier associated with O<sub>2</sub> dissociation indicates that O<sub>2</sub> on the Pt-skin Pt<sub>3</sub>Cu(111) surface is more difficult to dissociate than on the Pt(111) surface. This study can offer a valuable guide for the practical application of high-performance oxygen reduction catalysts.