Hydrogenation and Disorder in Engineered Black TiO2

被引：212

作者：

Liu, Lei ^{[1
]}

Yu, Peter Y. ^{[2
]}

Chen, Xiaobo ^{[3
]}

Mao, Samuel S. ^{[4
,5
]}

Shen, D. Z. ^{[1
]}

机构：

[1] Chinese Acad Sci, Changchun Inst Opt Fine Mech & Phys, State Key Lab Luminescence & Applicat, Changchun 130033, Peoples R China

[2] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA

[3] Univ Missouri, Dept Chem, Kansas City, MO 64110 USA

[4] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA

[5] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Energy Technol Dept, EETD, Berkeley, CA 94720 USA

来源：

PHYSICAL REVIEW LETTERS | 2013年 / 111卷 / 06期

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; TITANIUM-DIOXIDE; ANATASE TIO2; PHOTOCATALYSIS; GAP; NANOCRYSTALS; ABSORPTION; EFFICIENCY; DYNAMICS;

D O I：

10.1103/PhysRevLett.111.065505

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A new form of TiO2 which is black in color has been shown to exhibit high efficiency for photocatalytic reactions under solar radiation [X. Chen, L. Liu, P. Y. Yu, and S. S. Mao, Science 331, 746 (2011)]. However, the mechanism behind this disorder-engineering process is not fully understood. In this Letter, based on density functional theory, we describe the role of hydrogen in producing lattice disorder in the anatase nanocrystals. We clarify further that the highly localized nature of the midgap states results in spatial separation of photoexcited electrons and holes in black TiO2, and that accounts for its high photocatalytic efficiency.

引用

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