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Adsorption of H2O, OH, and O on CuCl(111) Surface: A Density Functional Theory Study
?Xia Wang1,2, Wen-kai Chen*1, Bao-zhen Sun1, Chun-hai Lu2
1.Department of Chemistry, Fuzhou University, Fuzhou 350002, China;2.China Academy of Engineering Physics, Mianyang 621900, China
Abstract:
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 H2O 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.
Key words:  Density functional theory, H2O, Adsorption, CuCl
FundProject:国家自然科学基金
Adsorption of H2O, OH, and O on CuCl(111) Surface: A Density Functional Theory Study
王霞1, 陈文凯*1, 孙宝珍1, 陆春海2
1.福州大学化学系,福州350002;2.中国工程物理研究院,绵阳621900
摘要:
运用广义梯度密度泛函理论(GGA)的PW91方法结合周期平板模型研究了H2O在CuCl (111)表面上的吸附及分解. 通过构型优化参数的计算和比较发现:对于O和OH,三重穴位吸附较为稳定,吸附能分别为309.5和416.5 kJ/mol;水分子与预吸附氧的表面作用时分解成为OH,并放热180.1 kJ/mol. 同时对于吸附前后的吸附O与表面Cu的伸缩振动频率、态密度以及吸附质与底物的电荷转移情况进行了计算和分析,并给出了可能的分解反应机理.
关键词:  密度泛函理论,解离吸附,H2O,CuCl (111)表面
DOI:10.1088/1674-0068/21/01/39-44
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