| 酸碱环境对TiO2吸附替硝唑的影响 |
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| 引用本文： | 张爽,王欣,徐东辉,刘向洋,李来才.酸碱环境对TiO2吸附替硝唑的影响[J].原子与分子物理学报,2021,38(2):021002-021002-5. |
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| 作者姓名： | 张爽 王欣 徐东辉 刘向洋 李来才 |
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| 作者单位： | 四川师范大学化学与材料学院,四川师范大学化学与材料学院,四川师范大学化学与材料学院,四川师范大学化学与材料学院,四川师范大学化学与材料学院 |
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| 摘 要： | 基于密度泛函理论,研究了酸碱性条件下替硝唑在TiO2(101)和(001)晶面上的吸附特性.优化了替硝唑在TiO2(101)和(001)晶面的吸附结构,计算了最佳吸附位点,吸附能以及态密度.结果表明,当咪唑环上N(3)原子吸附在TiO2的Ti(5)原子上时,吸附能最大,为最稳定的吸附构型.通过对吸附构型的分析,我们发现C(2)-N(3)成键性质被削弱,且光催化反应中各构型价带与导带间电子跃迁均在可见光范围内.
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| 关 键 词： | 替硝唑 密度泛函理论 TiO2 吸附 |
| 收稿时间： | 2020/3/12 0:00:00 |
| 修稿时间： | 2020/4/9 0:00:00 |
The Effect of Acid-Basic Environment to the Adsorption of Tinidazole on TiO2 Surface |
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| Zhang Shuang,Wang Xin,Xu Dong-Hui,Liu Xiang-Yang and li lai cai.The Effect of Acid-Basic Environment to the Adsorption of Tinidazole on TiO2 Surface[J].Journal of Atomic and Molecular Physics,2021,38(2):021002-021002-5. |
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| Authors: | Zhang Shuang Wang Xin Xu Dong-Hui Liu Xiang-Yang and li lai cai |
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| Abstract: | In this work, we have employed DFT calculations to explore the adsorption properties of tinidazole on the surface of TiO2(101) and TiO2(001). We have optimized several possible adsorption position of tinidazole on both surface of TiO2, based on which we have obtained the most stable adsorption configuration. According to these structures, we further calculated the relevant adsorption energies, density of states and electron densities of these stable structures. Our results indicate that the most stable configurations corresponding to those with N(3) in the imidazole connected to the Ti(5) atom on the surfaces. During the adsorption process, the C(2)-N(3) is also significantly weakened. |
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