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The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO₂ surface: a DFT study.

ABSTRACT: The adsorption characteristics and degradation mechanism of tinidazole on TiO₂(101) and (001) surfaces under vacuum and aqueous solution conditions were studied by density functional theory (DFT). The results show that tinidazole can adsorb on the surfaces of TiO₂(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.

SUBMITTER: Qin Q

PROVIDER: S-EPMC9048433 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature

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The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO2 surface: a DFT study.

Qin Qiaoqiao Q Qin Haichuan H Li Kai K Tan Ruolan R Liu Xiangyang X Li Laicai L

RSC advances 20200110 4

The adsorption characteristics and degradation mechanism of tinidazole on TiO2(101) and (001) surfaces under vacuum and aqueous solution conditions were studied by density functional theory (DFT). The results show that tinidazole can adsorb on the surfaces of TiO2(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 long ...[more]

PMID: 35494564

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Project description:The efficient adsorption and removal of As(III), which is highly toxic, remains difficult. TiO2 shows promise in this field, though the process needs improvement. Herein, how doping regulates As(OH)3 adsorption over TiO2 surfaces is comprehensively investigated by means of the DFT + D3 approach. Doping creates the bidentate mononuclear (Ce doping at the Ti5c site), tridentate (N, S doping at the O2c site), and other new adsorption structures. The extent of structural perturbation correlates with the atomic radius when doping the Ti site (Ce >> Fe, Mn, V >> B), while it correlates with the likelihood of forming more bonds when doping the O site (N > S > F). Doping the O2c, O3c rather than the Ti5c site is more effective in enhancing As(OH)3 adsorption and also causes more structural perturbation and diversity. Similar to the scenario of pristine surfaces, the bidentate binuclear complexes with two Ti-OAs bonds are often the most preferred, except for B doping at the Ti5c site, S doping at the O2c site, and B doping at the O3c site of rutile (110) and Ce, B doping at the Ti5c site, N, S doping at the O2c site, and N, S, B doping at the O3c site of anatase (101). Doping significantly regulates the As(OH)3 adsorption efficacy, and the adsorption energies reach -4.17, -4.13, and -4.67 eV for Mn doping at the Ti5c site and N doping at the O2c and O3c sites of rutile (110) and -1.99, -2.29, and -2.24 eV for Ce doping at the Ti5c site and N doping at the O2c and O3c sites of anatase (101), respectively. As(OH)3 adsorption and removal are crystal-dependent and become apparently more efficient for rutile vs. anatase, whether doped at the Ti5c, O2c, or O3c site. The auto-oxidation of As(III) occurs when the As centers interact directly with the TiO2 surface, and this occurs more frequently for rutile rather than anatase. The multidentate adsorption of As(OH)3 causes electron back-donation and As(V) re-reduction to As(IV). The regulatory effects of doping during As(III) adsorption and the critical roles played by crystal control are further unraveled at the molecular level. Significant insights are provided for As(III) pollution management via the adsorption and rational design of efficient scavengers.

Dataset Information

The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO₂ surface: a DFT study.

Publications

The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO<sub>2</sub> surface: a DFT study.

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