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Issue 17, 2012
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Role of complex defects in photocatalytic activities of nitrogen-doped anatase TiO2

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Abstract

Deep impurity states associated with a substitutional nitrogen at an oxygen site (NO) are believed to be the source of the visible-light absorption of nitrogen-doped titanium dioxide (TiO2). Our comprehensive study using density functional theory (DFT) plus onsite Coulomb interaction (U) reveals that a titanium atom at an interstitial site (Tii) is highly mobile and strongly binds with NO. Hybridizations of N p with Ti d states of Tii give rise to a new band at the valence band edge, eliminating the hole-trapping centers originated from the deep NO states. The suggested mechanism explains the photocatalytic oxidation reactions as well as the visible-light absorption observed on N-doped anatase TiO2.

Graphical abstract: Role of complex defects in photocatalytic activities of nitrogen-doped anatase TiO2

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Publication details

The article was received on 15 Dec 2011, accepted on 17 Jan 2012 and first published on 18 Jan 2012


Article type: Paper
DOI: 10.1039/C2CP24010F
Phys. Chem. Chem. Phys., 2012,14, 5924-5934

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    Role of complex defects in photocatalytic activities of nitrogen-doped anatase TiO2

    N. Umezawa and J. Ye, Phys. Chem. Chem. Phys., 2012, 14, 5924
    DOI: 10.1039/C2CP24010F

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