ADSORPTION AND DISSOCIATION OF O-2 ON Ti3Al (0001) STUDIED BY FIRST-PRINCIPLES

作者：Wei Li Jing; Guo Jian Xin^*; Dai Xiu Hong; Wang Ying Long; Liu Bao Ting

来源：Surface Review and Letters, 2015, 22(4): 1550053.

DOI：10.1142/S0218625X15500535

• Surfaces
• first-principles calculations
• electronic structure
• surface properties

The adsorption and dissociation of oxygen molecule on Ti3Al (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 Ti3Al (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 Ti3Al (0001) surface. The distance of O-O is related to the surface dissociation distance of Ti3Al (0001) surface. The valence electron localization ELF) and projected density of states (DOS) show that the bonds of O-O are breakaway at parallel adsorption end structures.

• 出版日期2015-8
• 单位华北电力大学（保定）; 华北电力大学; 河北大学