采用基于密度泛函理论的Materials Studio(MS)程序包中的CASTEP程序优化了TiO2(101)晶面、五氯硝基苯(PCNB)结构和TiO2(101)对五氯硝基苯的16种吸附结构.计算了最佳吸附位点,吸附能,以及稳定吸附模型的电子结构.研究结果表明:五氯硝基苯中硝基的对位上Cl原子被垂直吸附在TiO2(101)表面的O原子时吸附能最大,吸附结构最稳定,是TiO2吸附PCNB的最佳吸附方式,吸附后五氯硝基苯的C-Cl键长变短,其它C-Cl键和C-N键增长,吸附过程为化学吸附.%The TiO2 (101) crystal plane、Pentachloronitrobenzene (PCNB) structure and 16 kinds of structures of adsorption of PCNB by TiO2 (101) were optimized by CASTEP program of Materials Studio (MS) package based on density functional theory.And we calculated the optimal adsorption sites 、adsorption energies and the electronic structure of stable adsorption model.The results show that the adsorption energy is most biggest and the adsorption structure is most stable when the Cl atom of nitro's para-position in PCNB vertical adsorbed on O atom of TiO2 (101) surface, it is the best model of adsorption of PCNB by TiO2, C-Cl bond length of PCNB reduce, and the other C-Cl and C-N bond length of PCNB increase after adsorption.Adsorption style is chemical adsorption.
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