原子与分子物理学报2017，Vol.34Issue(4)：611-616,6.DOI:10.3969/j.issn.1000-0364.2017.04.005
第一性原理研究五氯硝基苯在TiO2表面吸附
First-principles study for pentachloronitrobenzene adsorpted on the surface of TiO2
摘要
Abstract
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.关键词
TiO2/表面吸附/PCNB/第一性原理Key words
TiO2/Surface adsorption/PCNB/First principles分类
化学化工引用本文复制引用
熊琴,王志鹏,梁慧颖,张雨,李来才..第一性原理研究五氯硝基苯在TiO2表面吸附[J].原子与分子物理学报,2017,34(4):611-616,6.基金项目
四川师范大学重点资助项目和四川省自然科学基金(2014JY0099) （2014JY0099）
