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

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 per...

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Bibliographic Details
Published in:Chinese physics B 2010 (5), p.577-582
Main Author: 李艳芳 杨宇 孙博 宋红州 卫英慧 张平
Format: Article
Language:English
Subjects:
吸附过程
垂直方向
氢分子
第一原理计算
解离吸附
解离过程
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Summary: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.
ISSN:1674-1056
2058-3834