The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO<sub>2</sub> surface: a DFT study
Qiaoqiao Qin, Haichuan Qin, Kai Li, Ruolan Tan, Xiang‐Yang Liu, Laicai Li
Abstract
(101) and (001) under different conditions. The hydrogen bond generated during the adsorption process can enhance the stability of the adsorption configuration, which makes the bond length of C-N of tinidazole longer and finally facilitates the ring-opening degradation reaction. As for the mechanism of the ring-opening degradation reaction, it was found that ring-opening can be carried out along reaction route II on both crystal surfaces, and the reaction activation energy is lower on (101) surface. Under the conditions of aqueous solution, the decrease of the activation energy of the ring-opening degradation reaction indicates that the solvent conditions can promote the degradation reaction.