Theoretical study of adsorption characteristics and the environmental influence for metronidazole on photocatalytic TiO2 anatase surfaces

• Published in: Journal of molecular modeling Vol. 25; no. 3; pp. 1 - 10
• Main Authors: Qin, Qiaoqiao, Qin, Haichuan, Luo, Hui, Wei, Wei, Liu, Liuxie, Li, Laicai
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.03.2019; Springer Nature B.V
• Subjects: Adsorption; Anatase; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Conduction bands; Density functional theory; Electron transitions; Electronic structure; Molecular Medicine; Original Paper; Photocatalysis; Surface chemistry; Theoretical and Computational Chemistry; Titanium dioxide; Valence band; Density functional; TiO; photocatalytic; Metronidazole; Adsorption
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-019-3967-x

The adsorption characteristics of metronidazole on anatase TiO 2 (101) and (001) surfaces were studied by density functional theory (DFT). The adsorption structure of metronidazole on anatase TiO 2 (101) and (001) surfaces has been optimized under vacuum, water, acidic, and alkaline conditions, respectively. The optimum adsorption site, adsorption energy, and electronic structure of the stable adsorption model were calculated. The adsorption characteristics of metronidazole on two different surfaces of TiO 2 were studied under acidic and alkaline conditions. Our calculated results found that the adsorption energy range is −0.95 ~ −3.11 eV on the TiO 2 (101) surface, and the adsorption energy range is −0.84 ~ −3.29 eV on the TiO 2 (001) surface. The adsorption wavelengths of electron transition between valence band and conduction band of metronidazole on the anatase TiO 2 (101) surface is in the range of visible wavelength, indicating that the TiO 2 (101) surface can effectively utilize visible light. However, the photocatalytic effect of the TiO 2 (001) surface is greatly affected by the environment. The results reveal the adsorption characteristics and the environmental influence for metronidazole on photocatalytic anatase TiO 2 surfaces. Graphical abstract The adsorption characteristics of metronidazole on anatase TiO 2 (101) and (001) crystal surfaces were studied by density functional theory (DFT).