摘要
采用Gaussian98程序密度泛函方法全优化计算了考虑水溶剂效应下苯与铂化学吸附作用的位能曲线,得到的位能曲线呈单调下降,苯与铂的吸附是自发过程.计算得到无水和有水溶剂作用时的吸附作用能分别为-149.6535和-202.1635kJ/mol;有水溶剂作用时吸附作用能被降低,展示出明显的水溶剂效应.计算还发现,铂可在苯环上发生吸附转移,在无水和有水溶剂效应下,铂转移的活化能分别为61.2537和70.8356kJ/mol.
The chemical adsorption of Benzene on Pt under the effect of water has been full-optimally computed with density functional B3LYP/LanL2DZ from Gaussian 98 ( A. 9 version). The result showed the adsorption of benzene on Pt is a spontaneous process. The adsorption energies are - 149.6535 and - 202.1635 kJ/moI respectively in two cases, without water and in water. The adsorption energy is decreased in water solvent and the effect of water solvent is shown. The transition state of the transfer Pt on benzene was found by QST2 computation, and corresponding transfer active energies are 61.2537 and 70.8356 kJ/moI without water and in water respectively.
基金
ProjectsupportedbytheNationalBasicResearchProgramofChina(973Program)(G2000026407).
关键词
苯
铂
化学吸附
溶剂效应
benzene
Pt
chemical adsorption
solvent effect
