中国物理B ›› 2010, Vol. 19 ›› Issue (5): 58201-058201.doi: 10.1088/1674-1056/19/5/058201
李艳芳, 杨宇, 孙博, 宋红州, 卫英慧, 张平
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
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 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.
中图分类号: (Adsorption kinetics ?)