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本文采用基于周期性密度泛函理论研究了Cu/N表面沉积共掺杂对锐钛矿相TiO2(001)面的修饰作用.计算了Cu在不同位置掺杂TiO2(101)面和(001)面的形成能,并在此基础上计算N不同位置掺杂TiO2(001)面及Cu/TiO2(001)面的形成能,通过形成能的比较获得了表面共掺杂的最优化结构.在此基础上计算了最稳定结构的能带结构及态密度,并与S单掺杂TiO2(001)面最稳定结构进行了对比.通过对结果的分析发现:Cu/N在(001)表面的沉积共掺杂有效降低了TiO2的禁带宽度,并在表面形成CuO2相,更利于提高其光催化活性.
In this paper, the effect of Cu / N co-doping on the TiO2 (001) surface of anatase phase has been studied based on the periodic density functional theory. The effects of Cu doping with TiO2 (101) and (001) And the formation energies of TiO2 (001) and Cu (001) surfaces doped with N at different positions were calculated. Based on the comparison of the formation energies, the optimum structure of surface co-doping was obtained. The band structure and density of states of the most stable structure were calculated and compared with the most stable structure of S (001) single-doped TiO2. The analysis of the results shows that the Cu / Co-doping effectively reduces the forbidden band width of TiO2 and forms a CuO2 phase on the surface, which is more conducive to improving its photocatalytic activity.