Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: a first-principles study

doi:10.1088/1674-1056/19/5/058201

中国物理B ›› 2010, Vol. 19 ›› Issue (5): 58201-058201.doi: 10.1088/1674-1056/19/5/058201

Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: a first-principles study

李艳芳, 杨宇, 孙博, 宋红州, 卫英慧, 张平

^aCollege of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China; ^bLCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

收稿日期:2009-07-16 修回日期:2009-11-29 出版日期:2010-05-15 发布日期:2010-05-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos.~10904004, 10604010, 60776063, 50471070 and 50644041).

Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: a first-principles study

Li Yan-Fang(李艳芳)^a)b), Yang Yu(杨宇)^b), Sun Bo(孙博)^b), Song Hong-Zhou(宋红州)^b), Wei Ying-Hui(卫英慧)^a), and Zhang Ping(张平)^b)†ger

College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China;LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

Received:2009-07-16 Revised:2009-11-29 Online:2010-05-15 Published:2010-05-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos.~10904004, 10604010, 60776063, 50471070 and 50644041).

摘要/Abstract

摘要： Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes of the hydrogen molecule on the Mg(0001) surface. It is found that during the dissociative adsorption process with the minimum energy barrier, the hydrogen molecule firstly orients perpendicular, and then rotates to get parallel to the surface. It is also found that the orientation of the hydrogen molecule in the transition state is neither perpendicular nor parallel to the surface. Most importantly, we find that the rotation causes a reduction of the calculated dissociation energy barrier for the hydrogen molecule. The underlying electronic mechanism for the rotation of the hydrogen molecule is also discussed in the paper.

Abstract: Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes of the hydrogen molecule on the Mg(0001) surface. It is found that during the dissociative adsorption process with the minimum energy barrier, the hydrogen molecule firstly orients perpendicular, and then rotates to get parallel to the surface. It is also found that the orientation of the hydrogen molecule in the transition state is neither perpendicular nor parallel to the surface. Most importantly, we find that the rotation causes a reduction of the calculated dissociation energy barrier for the hydrogen molecule. The underlying electronic mechanism for the rotation of the hydrogen molecule is also discussed in the paper.

Key words: first-principles, hydrogen, dissociation, rotation

中图分类号: (Adsorption kinetics ?)

68.43.Mn

68.47.De (Metallic surfaces)

李艳芳, 杨宇, 孙博, 宋红州, 卫英慧, 张平. Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: a first-principles study[J]. 中国物理B, 2010, 19(5): 58201-058201.

Li Yan-Fang(李艳芳), Yang Yu(杨宇), Sun Bo(孙博), Song Hong-Zhou(宋红州), Wei Ying-Hui(卫英慧), and Zhang Ping(张平). Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: a first-principles study[J]. Chin. Phys. B, 2010, 19(5): 58201-058201.

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Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: a first-principles study

Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: a first-principles study

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