离解(化学)
锐钛矿
分子动力学
化学物理
吸附
化学
分子
反应动力学
空位缺陷
光化学
材料科学
物理化学
计算化学
结晶学
催化作用
有机化学
光催化
作者
Antonio Tilocca,Annabella Selloni
摘要
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 ∼0.1 eV is estimated. On the basis of these results, a mechanism for the dissociation of water at low coverage is proposed.
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