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Photocatalytic Activity and Electronic Structure Analysis of N‐doped Anatase TiO 2 : A Combined Experimental and Theoretical Study
Author(s) -
Gao H.,
Zhou J.,
Dai D.,
Qu Y.
Publication year - 2009
Publication title -
chemical engineering and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.403
H-Index - 81
eISSN - 1521-4125
pISSN - 0930-7516
DOI - 10.1002/ceat.200800624
Subject(s) - anatase , photocatalysis , band gap , materials science , absorption edge , methyl orange , doping , impurity , analytical chemistry (journal) , density functional theory , visible spectrum , absorption spectroscopy , chemistry , optics , computational chemistry , optoelectronics , physics , biochemistry , organic chemistry , chromatography , catalysis
Abstract N‐Doped TiO 2 photocatalysts were prepared by a hydrothermal method with tetra‐ n ‐butyl titanate (TTNB) and triethanolamine as precursors. The obtained samples were characterized by X‐ray diffraction (XRD), transmission electron microscopy (TEM), and UV‐visible diffuse reflectance spectra (DRS), respectively. Photocatalytic activities of the anatase products were investigated on the degradation of methyl orange (MO). The incorporation of nitrogen impurity in anatase TiO 2 was studied by the first‐principles calculations based on the density functional theory (DFT). The calculated electronic band structures for substitutional and interstitial N‐doped TiO 2 indicated the formation of localized states in the band gap, which lied above the valence band. Excitation from the impurity states of N 2p to the conduction band could account for the optical absorption edge shift toward the lower energies. It was consistent with the experimentally observed absorption of N‐doped samples in the visible region.