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论文类型：期刊论文

发表时间：2011-12-01

发表刊物：JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

收录刊物：Scopus、SCIE、EI

卷号：351

页面范围：11-16

ISSN号：1381-1169

关键字：Anatase TiO2; Photocatalytic activity; N/Zr co-doped; First principles calculation; Electronic properties

摘要：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.