Abstract
The adsorption and dissociation of oxygen molecule on Ti 3 Al (0001) surface have been investigated by density functional theory (DFT) with the generalized gradient approximation (GGA). All possible adsorption sites including nine vertical and fifteen parallel sites of O 2 are considered on Ti 3 Al (0001) surface. It is found that all oxygen molecules dissociate except for three vertical adsorption sites after structure optimization. This indicates that oxygen molecules prefer to dissociate on the junction site between Ti and Al atoms. Oxygen atoms coming from dissociation of oxygen molecule tend to occupy the most stable adsorption sites of the Ti 3 Al (0001) surface. The distance of O – O is related to the surface dissociation distance of Ti 3 Al (0001) surface. The valence electron localization function (ELF) and projected density of states (DOS) show that the bonds of O – O are breakaway at parallel adsorption end structures.
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