Mechanism of Visible-Light Photocatalysis in Nitrogen-Doped TiO2

被引：145
作者：
Varley, J. B. [1 ]
Janotti, A. [2 ]
Van de Walle, C. G. [2 ]
机构：
[1] Univ Calif Santa Barbara, Dept Phys, Santa Barbara, CA 93106 USA
[2] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA
来源：
ADVANCED MATERIALS | 2011年 / 23卷 / 20期
关键词：
TOTAL-ENERGY CALCULATIONS; ELECTRONIC-STRUCTURE; N INCORPORATION; HYDROGEN; ANATASE;
D O I：
10.1002/adma.201003603
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The mechanism behind the visible-light absorption in N-doped titania is resolved through first-principles calculations of the formation energies and excitation energies of the relevant N-related defects in anatase and rutile TiO2. The results indicate that substitutional N-O is the source of the visible-light absorption through the photo-excitation of a localized electron from the N-O to the extended conduction- band states.
引用
收藏
页码：2343 / +
页数：6
相关论文
共 38 条
  • [1] [Anonymous], NIST CHEM WEBBOOK
  • [2] Visible-light photocatalysis in nitrogen-doped titanium oxides
    Asahi, R
    Morikawa, T
    Ohwaki, T
    Aoki, K
    Taga, Y
    [J]. SCIENCE, 2001, 293 (5528) : 269 - 271
  • [3] Nitrogen complex species and its chemical nature in TiO2 for visible-light sensitized photocatalysis
    Asahi, Ryoji
    Morikawa, Takeshi
    [J]. CHEMICAL PHYSICS, 2007, 339 (1-3) : 57 - 63
  • [4] INFRARED SPECTRAL PROPERTIES OF HYDROGEN, DEUTERIUM, AND TRITIUM IN TIO2
    BATES, JB
    PERKINS, RA
    [J]. PHYSICAL REVIEW B, 1977, 16 (08): : 3713 - 3722
  • [5] MECHANISMS FOR HYDROGEN DIFFUSION IN TIO2
    BATES, JB
    WANG, JC
    PERKINS, RA
    [J]. PHYSICAL REVIEW B, 1979, 19 (08): : 4130 - 4139
  • [6] PROJECTOR AUGMENTED-WAVE METHOD
    BLOCHL, PE
    [J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
  • [7] Properties of structurally excellent N-doped TiO2 rutile
    Chambers, S. A.
    Cheung, S. H.
    Shutthanandan, V.
    Thevuthasan, S.
    Bowman, M. K.
    Joly, A. G.
    [J]. CHEMICAL PHYSICS, 2007, 339 (1-3) : 27 - 35
  • [8] Hydrogen:: A metastable donor in TiO2 single crystals
    Chen, W. P.
    Wang, Y.
    Chan, H. L. W.
    [J]. APPLIED PHYSICS LETTERS, 2008, 92 (11)
  • [9] Photoelectron spectroscopic investigation of nitrogen-doped titania nanoparticles
    Chen, XB
    Burda, C
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (40) : 15446 - 15449
  • [10] N incorporation, composition and electronic structure in N-doped TiO2(001) anatase epitaxial films grown on LaAlO3(001)
    Cheung, S. H.
    Nachimuthu, P.
    Engelhard, M. H.
    Wang, C. M.
    Chambers, S. A.
    [J]. SURFACE SCIENCE, 2008, 602 (01) : 133 - 141
1234