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

被引：0
作者：
李艳芳 [1 ,2 ]
杨宇 [2 ]
孙博 [2 ]
宋红州 [2 ]
卫英慧 [1 ]
张平 [2 ]
机构：
[1] College of Materials Science and Engineering,Taiyuan University of Technology
[2] LCP,Institute of Applied Physics and Computational Mathematics
来源：
Chinese Physics B | 2010年 / 19卷 / 05期
关键词：
first-principles; hydrogen; dissociation; rotation;
D O I：
暂无
中图分类号：
TG146.22 [];
学科分类号：
080502 ;
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.
引用
收藏
页码：581 / 586
页数：6
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