奥硝唑在TiO_2(101)晶面上吸附特征的理论研究

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TiO_2(101)晶面的吸附特性.优化了奥硝唑在锐钛矿TiO_2(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TiO_2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TiO_2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.

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

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 showed 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.