期刊
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
卷 351, 期 -, 页码 11-16出版社
ELSEVIER
DOI: 10.1016/j.molcata.2011.09.027
关键词
Anatase TiO2; Photocatalytic activity; N/Zr co-doped; First principles calculation; Electronic properties
资金
- National 985 Project in PR China
The photocatalytic activity of anatase Titania (TiO2) co-doped with zirconium (Zr) and nitrogen (N) with respect to TiO2 monodoped with Zr or N is reported. Density functional theory (DFT) calculations have been carried out to describe the formation energy and electronic structure of pure, Zr-, N- and N/Zr-co-doped anatase TiO2. Substitutional locations of Zr and N in the TiO2 lattice were considered: an O (Ti) atom is replaced by an N (Zr) atom. It was found that the N/Zr-co-doped case narrowed the band gap by about 0.28 eV, brought the N 2p gap states closer to the valence band, enhancing the lifetimes of photo-excited carriers, while Zr-doped TiO2 did not change the construction of band. These findings provide good theoretical understanding for recent experimental results. (C) 2011 Elsevier B.V. All rights reserved.
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