奥硝唑在TiO2(101)晶面上吸附特征的理论研究  

Theoretical study on adsorption characteristics of ornidazole on TiO2(101)surface

作　　者：唐镜 谭若兰 郭建敏 李来才[3] TANG Jing;TAN Ruo-Lan;GUO Jian-Min;LI Lai-Cai(College of Pharmacy, Southwestern Medical University, Luzhou 646000, China;College of Basic Medical Sciences, Southwestern Medical University, Luzhou 646000, China;College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China)

机构地区：[1]西南医科大学药学院,泸州640000 [2]西南医科大学基础医学院,泸州640000 [3]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2期194-198,共5页Journal of Atomic and Molecular Physics

基　　金：泸州一西南医大生成网络应用于合成小分子问题的理论研究(2018LZXNYD-ZK07);泸州市科技计划(2017-S-39(4/5);西南医科大学构建《医学化学实验训练室》项目(60020302)。

摘　　要：奥硝唑残留是一种新兴污染物,对环境和人类健康具有巨大的威胁.采用密度泛函理论,研究了奥硝唑在锐钛矿TiO2(101)晶面的吸附特性.优化了奥硝唑在锐钛矿TiO2(101)晶面的吸附结构,计算了最佳吸附位点,吸附能,态密度,电子结构图.结果表明,当咪唑环上N(3)原子吸附在TiO2的Ti(5)原子上时,吸附能最大,为最稳定的吸附构型.通过对吸附构型的分析,我们发现C(2)-N(3)键呈现变弱趋势,我们推测奥硝唑在TiO2表面降解的可能性以及反应活性位点就是咪唑环上C-N键.Ornidazole(ONZ)residue is an emerging pollutant posing a huge threat to the environment and human health.In this paper,density functional theory(DFT)was used to study the adsorption characteristics of ONZ on anatase TiO2 surface.The adsorption structure of ONZ on the anatase TiO2(101)surface,the optimal adsorption sites,adsorption energy,density of states,and the electronic structure were calculated.The results show that when the N(3)atom on the imidazole ring adsorbed on the Ti(5)atom,the adsorption energy is the largest and the adsorption configuration is most stable.For the analysis of the adsorption configuration,we found that the C(2)-N(3)bond show a weakening trend.We speculate the possibility of ornidazole degradation on the surface of TiO2 and the reactive site is C-N bond on the imidazole ring.

关 键 词：奥硝唑 密度泛函 TIO2光催化剂 吸附 

分 类 号：O647.3[理学—物理化学]