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

作　　者：李艳芳 杨宇 孙博 宋红州 卫英慧 张平 

机构地区：[1]College of Materials Science and Engineering,Taiyuan University of Technology [2]LCP,Institute of Applied Physics and Computational Mathematics

出　　处：《Chinese Physics B》2010年第5期577-582,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant Nos. 10904004,10604010,60776063,50471070 and 50644041)

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.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.

关 键 词：FIRST-PRINCIPLES HYDROGEN DISSOCIATION ROTATION 

分 类 号：TG146.22[一般工业技术—材料科学与工程]