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- Title
First-principles calculations of oxygen adsorption on the Ti<sub>3</sub>Al (0001) surface.
- Authors
Wei, L. J.; Guo, J. X.; Dai, X. H.; Guan, L.; Wang, Y. L.; Liu, B. T.
- Abstract
Adsorption energies and density of states for O atoms adsorption on the Ti3Al (0001) surface have been calculated using first-principles calculations based on density functional theory. It is found that the order of O atom adsorption on the Ti3Al (0001) surface is associated with the adsorption energy as well as the distance of O atoms because of the interaction. The adsorption energy mainly depends on the bond number and bond strength between O and Ti atoms, and the adsorption site with rich-Ti surface (HI and HCPAl) is first priority. The adsorption energy decreases with the increase of the oxygen coverage because of the characteristics of the valence d-orbitals of transition metals surface. Furthermore, the density of states indicates that the hybridization peak of O and Ti atoms is mainly from the contribution of Ti 3 d- and O 2 p-orbitals, and the hybridization peak of O and Al atoms from the contribution of Al 2 p- and O 2 p-orbitals. Copyright © 2016 John Wiley & Sons, Ltd.
- Subjects
AB-initio calculations; OXYGEN analysis; ADSORPTION (Chemistry); TITANIUM-aluminum alloys; DENSITY functional theory; BOND strengths
- Publication
Surface & Interface Analysis: SIA, 2016, Vol 48, Issue 12, p1337
- ISSN
0142-2421
- Publication type
Article
- DOI
10.1002/sia.6043