离子掺杂SrTiO_(3)光催化剂的第一性原理研究进展

Research Progress of First-principle about Ion-Doped SrTiO_(3) Photocatalysts

近年来,众多研究者基于第一性原理对光催化材料离子掺杂改性前后的结构和物理化学性能进行了诸多研究。钛酸锶(SrTiO_(3))因其较宽带隙和良好的化学稳定性在光催化领域受到了广泛关注。文章先简要介绍了理论计算常用的CASTEP(Cambridge sequential total energy package)和VASP(Vienna ab initio simulation package)软件,之后又在简述SrTiO_(3)基本物理化学性质的基础上,重点介绍了SrTiO_(3)光催化材料单离子掺杂体系和多离子掺杂体系的第一性原理研究进展。最后对SrTiO_(3)光催化材料的第一性原理研究前景进行了展望。

In recent years,many researchers have conducted many studies on the structure and physicochemical properties of photocatalytic materials before and after ion doping modification based on first-principles theory.Strontium titanate(SrTiO_(3))has received extensive attention in the field of photocatalysis due to its wide band gap and good chemical stability.Firstly,this paper briefly introduces the software CASTEP(Cambridge sequential total energy package)and VASP(Vienna ab initio simulation package)commonly used in theoretical calculation.Then,on the basis of briefly describing the basic physical and chemical properties of SrTiO_(3),the first-principles research progress of single-ion doping system and multi-ion doping system of SrTiO_(3)photocatalytic material is emphatically introduced.Finally,the first-principles research prospect of SrTiO_(3)photocatalytic materials is prospected.