Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5363360 | Applied Surface Science | 2011 | 6 Pages |
A density-functional theory method has been conducted to investigate the association of CÂ +Â O on (1Â 1Â 1) facets of ordered NiCo alloy and the results have been compared with those obtained on pure Ni(1Â 1Â 1) surface. In reaction of CÂ +Â O, the favorable reaction path is that C adsorbed on HCP-1 site moves to the nearest Ni-Co bridge site, and associates with O migrating from FCC-1 site to result in CO adsorbed on the bridge site of Ni-Co. However, the reaction barrier is higher by 0.35Â eV than that on pure Ni(1Â 1Â 1), which indicates that the incorporation of Co into the Ni crystal is not in favor of the reaction of carbon delimination.
Graphical abstractDownload full-size imageHighlights⺠Build the model of NiCo(1 1 1) slab. ⺠Adsorption energies of C and CO are lower on NiCo(1 1 1) than those on Ni(1 1 1). ⺠Reaction barrier of association of C + O is increased by 0.35 eV. ⺠Incorporation of Co into the Ni crystal is not in favor of carbon elimination.