Theoretical study on adsorption characteristics and environmental effects of dimetridazole on TiO2 surface

Hai-Chuan Qin,Qiao-Qiao Qin,Hui Luo,Wei Wei,Liu-Xie Liu,Lai-Cai Li

Computational and Theoretical Chemistry（2019）

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摘要

•Adsorption characteristics of dimetridazole on TiO2 crystal surface have been studied by DFT.•We found that the possibility of degradation of dimetridazole on the surface of TiO2.•Our results show that TiO2 (1 0 1) crystal surface can effectively use visible light under acidic and alkaline conditions.

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关键词

Density functional theory,TiO2 photocatalyst,Dimetridazole,Explanation

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