Adsorption of H2O, OH, and O on CUCl（111） Surface： A Density Functional Theory Study

H2O 分子和它的分离产品的吸附， O 并且哦，在 CuCl (111 ) 上，表面被 GGA 的 PW91 途径在密度的框架以内与周期的平板模型一起学习功能的理论。几何学优化的结果显示最高的地点为在 CuCl (111 ) 表面上吸附的 H2O 精力充沛地是稳定的。三方面的空地点被发现是最稳定的吸附地点为哦并且 O，和计算吸附精力分别地是 309.5 和 416.5 kJ/mol。到形式表面氢氧根组的 oxygen-precovered CuCl (111 ) 表面上的 H2O 的吸附被预言由 180.1 kJ/mol 发热。拉长震动的频率， Mulliken 人口分析和状态分析的密度被采用为计算结果解释可能的机制。

The adsorption of H2O molecule and its dissociation products, O and OH, on CuCl（111） surface was studied with periodic slab model by PW91 approach of GGA within the framework of density functional theory. The results of geometry optimization indicate that the top site is stable energetically for H2O adsorbed over the CuCl（111） surface. The threefold hollow site is found to be the most stable adsorption site for OH and O, and the calculated adsorption energies are 309.5 and 416.5 kJ/mol, respectively. Adsorption of H20 on oxygen-precovered CuCl（111） surface to form surface hydroxyl groups is predicted to be exothermic by 180.1 kJ/mol. The stretching vibrational frequencies, Mulliken population analysis and density of states analysis are employed to interpret the possible mechanism for the computed results.