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论文类型：期刊论文

发表时间：2013-08-01

发表刊物：PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL

收录刊物：SCIE、Scopus

卷号：23

期号：4

页面范围：402-407

ISSN号：1002-0071

关键字：Anatase TiO2; Photocatalytic activity; First principles calculation; Electronic properties; Co-doping

摘要：General strategies are proposed by passivated co-doping in present paper to improve the photocatalytic activity of semiconductors for degradation of environmental pollutants. The ideal band gap of semiconductors for enhancement of photocatalytic activity can be lowered to match with visible light absorption and the location of the Conduction Band (CB) should be raised to meet the reducing capacity. Then we apply the strategy to anatase TiO2. It is predicted that nonmetal-metal co-doping TiO2 can modify the catalyst band edges by raising the valence band (VB) edge significantly and making the CB edge increased 0.24 eV. Therefore, the band gap for co-doping system should be narrowed to about 2.72 eV. (N, Ta) is predicted to be the target donoracceptor combination with the band gap of 2.71 eV, which red-shifts the TiO2 absorption edge to 457.6 nm in visible range. The band engineering principle will be fit to other wide-band-gap semiconductors for enhanced photocatalytic activity. (c) 2013 Chinese Materials Research Society. Production and hosting by Elsevier B.V. All rights reserved.