期刊
JOURNAL OF CHEMICAL PHYSICS
卷 119, 期 14, 页码 7445-7450出版社
AMER INST PHYSICS
DOI: 10.1063/1.1607306
关键词
-
The adsorption of a water molecule on a partially reduced TiO2 anatase (101) surface has been studied by first-principles molecular-dynamics simulations. At variance with the stoichiometric surface, dissociation of water close to the oxygen vacancy is energetically favored compared to molecular adsorption. However, no spontaneous dissociation was observed in a simulation of several picoseconds, indicating the presence of an energy barrier between the molecular and dissociated states. The free energy profile along a possible dissociation path has been determined through constrained molecular dynamics runs, from which a free energy barrier for dissociation of similar to0.1 eV is estimated. On the basis of these results, a mechanism for the dissociation of water at low coverage is proposed. (C) 2003 American Institute of Physics.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据