| Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface:a first-principles study |
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| 作者姓名： | 李艳芳 杨宇 孙博 宋红州 卫英慧 张平 |
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| 作者单位： | College of Materials Science and Engineering, Taiyuan University of
Technology, Taiyuan 030024, China;LCP, Institute of Applied Physics and Computational Mathematics,
Beijing 100088, China;College of Materials Science and Engineering, Taiyuan University of
Technology, Taiyuan 030024, China;LCP, Institute of Applied Physics and Computational Mathematics,
Beijing 100088, China;College of Materials Science and Engineering, Taiyuan University of
Technology, Taiyuan 030024, China;LCP, Institute of Applied Physics and Computational Mathematics,
Beijing 100088, China;College of Materials Science and Engineering, Taiyuan University of
Technology, Taiyuan 030024, China;LCP, Institute of Applied Physics and Computational Mathematics,
Beijing 100088, China;College of Materials Science and Engineering, Taiyuan University of
Technology, Taiyuan 030024, China;LCP, Institute of Applied Physics and Computational Mathematics,
Beijing 100088, China;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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| 基金项目： | Project supported by the National
Natural Science Foundation of China (Grant Nos.~10904004, 10604010,
60776063, 50471070 and 50644041). |
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| 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 first orients perpendicularly,and then rotates tobecome 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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| 关 键 词： | first-principles hydrogen dissociation rotation |
Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: a first-principles study |
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| Li Yan-Fang,Yang Yu,Sun Bo,Song Hong-Zhou,Wei Ying-Hui and Zhang Ping.Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface:a first-principles study[J].Chinese Physics B,2010,19(5):577-582. |
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| Authors: | Li Yan-Fang Yang Yu Sun Bo Song Hong-Zhou Wei Ying-Hui and Zhang Ping |
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| Institution: | ( College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuaan 030024, China b) 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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| Keywords: | first-principles hydrogen dissociation rotation |
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