ADSORPTION AND DISSOCIATION OFO2ONTi3Al(0001) STUDIED BY FIRST-PRINCIPLES

Li-Jing Wei, Jian-Xin Guo (), Xiu-Hong Dai, Ying-Long Wang and Bao-Ting Liu
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Li-Jing Wei: College of Science and Technology, North China Electric Power University, Baoding, Hebei 071051, P. R. China
Jian-Xin Guo: Hebei Key Laboratory of Optic-Electronic Information and Materials, College of Physics Science and Technology, Hebei University, Baoding 071002, P. R. China
Xiu-Hong Dai: Hebei Key Laboratory of Optic-Electronic Information and Materials, College of Physics Science and Technology, Hebei University, Baoding 071002, P. R. China
Ying-Long Wang: Hebei Key Laboratory of Optic-Electronic Information and Materials, College of Physics Science and Technology, Hebei University, Baoding 071002, P. R. China
Bao-Ting Liu: Hebei Key Laboratory of Optic-Electronic Information and Materials, College of Physics Science and Technology, Hebei University, Baoding 071002, P. R. China

Surface Review and Letters (SRL), 2015, vol. 22, issue 04, 1-7

Abstract: The adsorption and dissociation of oxygen molecule onTi3Al(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 ofO2are considered onTi3Al(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 betweenTiandAlatoms. Oxygen atoms coming from dissociation of oxygen molecule tend to occupy the most stable adsorption sites of theTi3Al(0001) surface. The distance ofO–Ois related to the surface dissociation distance ofTi3Al(0001) surface. The valence electron localization function (ELF) and projected density of states (DOS) show that the bonds ofO–Oare breakaway at parallel adsorption end structures.

Keywords: Surfaces; first-principles calculations; electronic structure; surface properties (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1142/S0218625X15500535

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