酸碱环境对TiO_(2)吸附替硝唑的影响

The effect of acid-basic environment to the adsorption of tinidazole on TiO_(2) surface

此文用密度泛函理论研究了酸碱性条件下替硝唑在TiO_(2)(101)和(001)晶面上的吸附特性.优化了替硝唑在TiO_(2)(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.获得了当咪唑环上N(3)原子吸附在TiO_(2)的Ti(5)原子上时,吸附能最大,为最稳定的吸附构型;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等有益结果 .

In this work,we have employed DFT calculations to explore the adsorption properties of tinidazole on the surfaces of TiO_(2)(101) and TiO_(2)(001).We have optimized several possible adsorption positions of tinidazole on both surfaces of TiO_(2),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 correspond 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.