Find in Library
Search millions of books, articles, and more
Indexed Open Access Databases
Ab Initio Investigation of the Adsorption and Dissociation of O<sub>2</sub> on Cu-Skin Cu<sub>3</sub>Au(111) Surface
oleh: Yanlin Yu, Zhiming Liu, Wenxian Huang, Shan Zhou, Zuofu Hu, Ligen Wang
Format: | Article |
---|---|
Diterbitkan: | MDPI AG 2022-11-01 |
Deskripsi
Surface adsorption and dissociation processes can have a decisive impact on the catalytic properties of metal alloys. We have used density functional theory to investigate the adsorption and dissociation of O<sub>2</sub> on Cu-skin Cu<sub>3</sub>Au(111) surface. The calculated results show that the b-f(h)-b adsorption configuration is the most energetically favorable on the Cu-skin Cu<sub>3</sub>Au(111) surface. For O<sub>2</sub> dissociation, there are two thermodynamically favorable dissociation paths. One path is from b-f-b to two O atoms in hcp sites, and the other path is from b-h-b to two O atoms in fcc sites. Moreover, the stability of O<sub>2</sub> adsorption is higher and the dissociation energy barrier of the adsorbed O<sub>2</sub> is lower as compared to those on the Cu(111) surface. This theoretical work provides valuable guidance for the practical application of Cu-Au alloys as highly efficient CO oxidation catalysts.