采用第一性原理平面波超软赝势方法研究了Pt掺杂锐钛矿相TiO2的晶体结构、电子结构和光学性质,结果表明,Pt掺杂后锐钛矿相TiO2晶格产生崎变,晶胞体积增大晶胞内部八面体偶极矩增加;Pt5d轨道与02p轨道、Ti3d轨道杂化,分别在价带顶和导带底产生杂质能级,禁带宽度变小,光吸收带边红移至可见光区.理论计算结果与文献报道的实验结果基本一致,较好地阐明了Pt掺杂提高锐钛矿相TiO2光催化性能的机理.
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