基于周期性密度泛函理论研究了N/Fe共掺杂对锐钛矿TiO2(101)面的修饰作用.计算了铁替位单掺杂TiO2(101)面及晶体内部后,晶体结构变化及形成能.通过形成能的比较发现,Fe从晶体表面向体内迁移时受到势垒阻碍作用.同时,对不同位置表面N/Fe近邻共掺杂晶体形成能的比较,得出了表面共掺杂的最稳定结构.通过对电子结构及态密度的分析发现:表面共掺杂态中,N/Fe共掺杂可改变TiO2(101)面的电子结构,并使TiO2由半导体性向半金属性转变. The effect of N / Fe co-doping on the TiO2 (101) surface of anatase was investigated based on periodic density functional theory. The crystal structure of TiO2 (101) Forming energy can be found by comparison of the formation energy found that the migration of Fe from the crystal surface to the body by the barrier barrier role.At the same time, different positions on the surface N / Fe near co-doped crystal formation energy compared to the surface co-doped The results show that the N / Fe co-doping can change the electronic structure of TiO2 (101) surface and make the transition from semiconducting to semimetallic .