First-principles calculations of oxygen adsorption on the Ti3Al (0001) surface

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 3d- and O 2p-orbitals, and the hybridization peak of O and Al atoms from the contribution of Al 2p- and O 2p-orbitals. Copyright © 2016 John Wiley & Sons, Ltd.