Influence of Pb adatom on adsorption of oxygen molecules on Pb(111) surface: a first-principles study

doi:10.1088/1674-1056/19/10/108201

中国物理B ›› 2010, Vol. 19 ›› Issue (10): 108201-108201.doi: 10.1088/1674-1056/19/10/108201

• CROSS DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

Influence of Pb adatom on adsorption of oxygen molecules on Pb(111) surface: a first-principles study

杨宇

Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

收稿日期:2010-02-02 修回日期:2010-06-09 出版日期:2010-10-15 发布日期:2010-10-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10904004).

Influence of Pb adatom on adsorption of oxygen molecules on Pb(111) surface: a first-principles study

Yang Yu(杨宇)^†

Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

Received:2010-02-02 Revised:2010-06-09 Online:2010-10-15 Published:2010-10-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10904004).

摘要/Abstract

摘要： Using first-principles calculations, we systematically study the influence of Pb adatom on the adsorption and the dissociation of oxygen molecules on Pb(111) surface, to explore the effect of a point defect on the oxidation of the Pb(111) surface. We find that when an oxygen molecule is adsorbed near an adatom on the Pb surface, the molecule will be dissociated without any obvious barriers, and the dissociated O atoms bond with both the adatom and the surface Pb atoms. The adsorption energy in this situation is much larger than that on a clean Pb surface. Besides, for an adsorbed oxygen molecule on a clean Pb surface, a diffusing Pb adatom can also change its adsorption state and enlarge the adsorption energy for O, but it does not make the oxygen molecule dissociated. And in this situation, there is a molecule-like PbO₂ cluster formed on the Pb surface.

Abstract: Using first-principles calculations, we systematically study the influence of Pb adatom on the adsorption and the dissociation of oxygen molecules on Pb(111) surface, to explore the effect of a point defect on the oxidation of the Pb(111) surface. We find that when an oxygen molecule is adsorbed near an adatom on the Pb surface, the molecule will be dissociated without any obvious barriers, and the dissociated O atoms bond with both the adatom and the surface Pb atoms. The adsorption energy in this situation is much larger than that on a clean Pb surface. Besides, for an adsorbed oxygen molecule on a clean Pb surface, a diffusing Pb adatom can also change its adsorption state and enlarge the adsorption energy for O, but it does not make the oxygen molecule dissociated. And in this situation, there is a molecule-like PbO₂ cluster formed on the Pb surface.

Key words: Pb adatom, oxygen, adsorption, first-principles

中图分类号: (Ab initio calculations of adsorbate structure and reactions)

68.43.Bc

68.43.Mn (Adsorption kinetics ?) 71.15.-m (Methods of electronic structure calculations) 71.20.Gj (Other metals and alloys) 82.65.+r (Surface and interface chemistry; heterogeneous catalysis at surfaces)

杨宇. Influence of Pb adatom on adsorption of oxygen molecules on Pb(111) surface: a first-principles study[J]. 中国物理B, 2010, 19(10): 108201-108201.

Yang Yu(杨宇). Influence of Pb adatom on adsorption of oxygen molecules on Pb(111) surface: a first-principles study[J]. Chin. Phys. B, 2010, 19(10): 108201-108201.

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Influence of Pb adatom on adsorption of oxygen molecules on Pb(111) surface: a first-principles study

Influence of Pb adatom on adsorption of oxygen molecules on Pb(111) surface: a first-principles study

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