三氯苯酚在TiO2(101)面吸附特征的理论研究  

Theoretical study on the adsorption characteristics of trichlorophenol on TiO2(101)surface

作　　者：罗惠 王丹阳 刘柳斜[1] 李来才[1] LUO Hui;WANG Dan-Yang;LIU Liu-Xie;LI Lai-Cai(College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China)

机构地区：[1]四川师范大学化学与材料科学学院,成都610066

出　　处：《原子与分子物理学报》2020年第3期349-353,共5页Journal of Atomic and Molecular Physics

摘　　要：本文利用密度泛函理论,研究了三氯苯酚(TCP)在锐钛矿型TiO2(101)晶面的吸附特征,优化得到了四种稳定的吸附构型,计算了最佳吸附位点、吸附能、电荷密度等.研究发现:四种稳定吸附构型都具有化学吸附特征,并且当三氯苯酚羟基上的氢原子被吸附在TiO2(101)晶面的三配位的氧原子上时,吸附能最大,吸附结构最稳定,吸附位相邻的C-C键长和C-Cl键长均有增加,键得到了活化,从而增加了该位置断键的可能性.本研究工作将为后续三氯苯酚的开环降解研究提供理论依据.In this paper,density functional theory was used to study the adsorption characteristics of trichlorophenol on anatase TiO2(101)surface.Four stable adsorption configurations were optimized,and the optimal adsorption sites,adsorption energy and charge density were calculated.It is found that:four stable adsorption styles have chemical adsorption characteristics.When the H atom in hydroxyl group of trichlorophenol is adsorbed on the tricoordinated O atom of TiO2(101)surface,the adsorption energy is largest and this adsorption style is stablest.C-C bond length and C-Cl bond length adjacent to the adsorption site both have increase,which makes these bonds active and easy to be breaked.This study will provide a theoretical basis for the subsequent studies on the degradation of trichlorophenol.

关 键 词：密度泛函理论 二氧化钛 三氯苯酚 表面吸附 

分 类 号：O625.3[理学—有机化学]