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替硝唑在锐钛矿型TiO表面的吸附特性及降解机理：一项密度泛函理论研究

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

作者信息

Qin Qiaoqiao, Qin Haichuan, Li Kai, Tan Ruolan, Liu Xiangyang, Li Laicai

机构信息

College of Chemistry and Material Science, Sichuan Normal University Chengdu 610068 China

College of Pharmacy, Southwestern Medical University Luzhou 646000 China.

出版信息

RSC Adv. 2020 Jan 10;10(4):2104-2112. doi: 10.1039/c9ra06665a. eCollection 2020 Jan 8.

DOI:10.1039/c9ra06665a
PMID:35494564
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9048433/
Abstract

The adsorption characteristics and degradation mechanism of tinidazole on TiO(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 TiO(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.

摘要

采用密度泛函理论（DFT）研究了替硝唑在真空和水溶液条件下在TiO(101)和(001)表面的吸附特性及降解机理。结果表明，替硝唑在不同条件下均可吸附在TiO(101)和(001)表面。吸附过程中产生的氢键可增强吸附构型的稳定性，使替硝唑的C-N键长变长，最终促进开环降解反应。至于开环降解反应的机理，发现在两个晶体表面均可沿反应路径II进行开环，且(101)表面的反应活化能较低。在水溶液条件下，开环降解反应活化能的降低表明溶剂条件可促进降解反应。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9055/9048433/f435a599a21b/c9ra06665a-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9055/9048433/4c7d0405d68b/c9ra06665a-f1.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9055/9048433/de809e90c1d8/c9ra06665a-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9055/9048433/36f8fd93ed19/c9ra06665a-s1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9055/9048433/ef3b8bce4c7a/c9ra06665a-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9055/9048433/e985a809cd2c/c9ra06665a-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9055/9048433/f435a599a21b/c9ra06665a-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9055/9048433/4c7d0405d68b/c9ra06665a-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9055/9048433/699336093a86/c9ra06665a-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9055/9048433/de809e90c1d8/c9ra06665a-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9055/9048433/36f8fd93ed19/c9ra06665a-s1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9055/9048433/ef3b8bce4c7a/c9ra06665a-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9055/9048433/e985a809cd2c/c9ra06665a-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9055/9048433/f435a599a21b/c9ra06665a-f6.jpg

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