Journal
CATALYSTS
Volume 12, Issue 11, Pages -Publisher
MDPI
DOI: 10.3390/catal12111407
Keywords
adsorption; dissociation; density-functional theory calculations; Cu-skin Cu3Au(111) surface
Categories
Funding
- Science and technology planning project of Jiangxi Provincial Department of Education [GJJ180572, GJJ160733]
- Jinggangshan university [JZB1815]
Ask authors/readers for more resources
Density functional theory was used to investigate the adsorption and dissociation of O-2 on Cu-skin Cu3Au(111) surface, revealing the most energetically favorable adsorption configuration as b-f(h)-b and two thermodynamically favorable dissociation paths.
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-2 on Cu-skin Cu3Au(111) surface. The calculated results show that the b-f(h)-b adsorption configuration is the most energetically favorable on the Cu-skin Cu3Au(111) surface. For O-2 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-2 adsorption is higher and the dissociation energy barrier of the adsorbed O-2 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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available