Towards high visible light photocatalytic activity in rare earth and N co-doped SrTiO3: a first principles evaluation and prediction

被引：34

作者：

Zhang, Chao ^{[1
]}

Jiang, Nan ^{[1
]}

Xu, Shiai ^{[1
,2
]}

Li, Zheng ^{[1
]}

Liu, Xingliang ^{[1
]}

Cheng, Tianle ^{[1
]}

Han, Aixia ^{[1
]}

Lv, Haitang ^{[1
]}

Sun, Wenliang ^{[1
]}

Hou, Yunlei ^{[1
]}

机构：

[1] Qinghai Univ, Chem Engn Coll, Xining 810016, Peoples R China

[2] East China Univ Sci & Technol, Sch Mat Sci & Engn, Minist Educ, Shanghai Key Lab Adv Polymer Mat,Key Lab Ultrafin, Shanghai 200237, Peoples R China

来源：

RSC ADVANCES | 2017年 / 7卷 / 27期

关键词：

ELECTRONIC-STRUCTURE; OPTICAL-PROPERTIES; STRONTIUM-TITANATE; 1ST-PRINCIPLES; APPROXIMATION; HYDROGEN; ELEMENTS;

D O I：

10.1039/c6ra27840j

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The band structure and photocatalytic activity of RE (La, Ce, Pr or Nd) mono-doped and RE-N co-doped SrTiO3 for band gap reduction are studied systematically using first principles calculations. Based on the evaluation methods proposed by us previously, various RE-N co-doped cases with La-N, Ce-N, Pr-N and Nd-N co-doped in SrTiO3 are studied. By comprehensive comparison, the favourable co-doping dopants are obtained and the predicted Pr-N co-doped SrTiO3 shows that it may serve as an effective potential candidate photocatalyst for water splitting under visible light among the four types of RE-N co-doped cases. In addition, the f state electrons from the RE atom may have a greater contribution to the band structure narrowing of the RE-N co-doped SrTiO3.

引用

页码：16282 / 16289

页数：8

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