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Theoretical study on degradation mechanism of ornidazole on anatase TiO2 (101) and (001) surfaces

Abstract

Ornidazole (ONZ) residue is an emerging pollutant posing a huge threat to environment and human. In this paper, the degradation mechanism of ONZ on anatase TiO2 (101) and (001) surfaces in vacuum and neutral aqueous solution were elucidated at DFT level. We found that ONZ was activated and oxidized after being adsorbed on the surface of TiO2, the C-N bond became longer, making the ring-opening degradation more likely to occur. This study found that the degradation of ONZ is more probable on the surface of TiO2(001) than that on TiO2(101). When the reaction changes from the vacuum to aqueous solution, the activation energy of ONZ degradation reaction on TiO2 surfaces was significantly decreased, which indicated that the solvent condition was more favorable for ONZ degradation.

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Supplementary files

Article information


Submitted
12 Nov 2019
Accepted
11 Jan 2020
First published
13 Jan 2020

New J. Chem., 2020, Accepted Manuscript
Article type
Paper

Theoretical study on degradation mechanism of ornidazole on anatase TiO2 (101) and (001) surfaces

D. Wang, H. Qin, Q. Qin, X. Liu and L. Li, New J. Chem., 2020, Accepted Manuscript , DOI: 10.1039/C9NJ05659A

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