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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 |
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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.
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Received: 16 July 2009
Revised: 29 November 2009
Accepted manuscript online:
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PACS:
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68.43.Mn
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(Adsorption kinetics ?)
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68.47.De
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(Metallic surfaces)
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Fund: Project supported by the National
Natural Science Foundation of China (Grant Nos.~10904004, 10604010,
60776063, 50471070 and 50644041). |
Cite this article:
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 2010 Chin. Phys. B 19 058201
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