The crystal structures, electronic structures and optical properties of nitrogen or/and praseodymium doped anatase TiO2 were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on...The crystal structures, electronic structures and optical properties of nitrogen or/and praseodymium doped anatase TiO2 were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on density functional theory. Highly efficient visible-light-induced nitrogen or/and praseodymium doped anatase TiO2 nanocrystal photocatalyst were synthesized by a microwave chemical method. The calculated results show that the photocatalytic activity of TiO2 can be enhanced by N doping or Pr doping, and can be further enhanced by N＋Pr codoping. The band gap change of the codoping TiO2 is more obvious than that of the single ion doping, which results in the red shift of the optical absorption edges. The results are of great significance for the understanding and further development of visible-light response high activity modified TiO2 photocatalyst. The photocatalytic activity of the samples for methyl blue degradation was investigated under the irradiation of fluorescent light. The experimental results show that the codoping TiO2 photocatalytic activity is obviously higher than that of the single ion doping. The experimental results accord with the calculated results.展开更多
Crystal structures, electronic structures and optical properties of nitrogen and ytterbium doping anatase TiO2 were calculated by first principles with the plane-wave ultrasoft psendopotential method based on the dens...Crystal structures, electronic structures and optical properties of nitrogen and ytterbium doping anatase TiO2 were calculated by first principles with the plane-wave ultrasoft psendopotential method based on the density functional theory. The calculated results show that the octahedral dipole moments in TiO2 increase due to the changes in lattice parameters, bond length and charges on atoms, which is very effective for the separation ofphotoexcited electron-hole pairs and the improvement of the photocatalytic activity ofTiO2. The interband transition between OPπ states and Yb4f states make nitrogen and ytterbium doped TiO2 manifest greater absorption coefficients in the visible-light region.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.50862009)the New Century Excellent Talents in University of the Ministry of Education,China(Grant No.NCET-04-0915)the Natural Science Foundation of Yunnan Province of China(Grant No.2005E007M)
文摘The crystal structures, electronic structures and optical properties of nitrogen or/and praseodymium doped anatase TiO2 were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on density functional theory. Highly efficient visible-light-induced nitrogen or/and praseodymium doped anatase TiO2 nanocrystal photocatalyst were synthesized by a microwave chemical method. The calculated results show that the photocatalytic activity of TiO2 can be enhanced by N doping or Pr doping, and can be further enhanced by N＋Pr codoping. The band gap change of the codoping TiO2 is more obvious than that of the single ion doping, which results in the red shift of the optical absorption edges. The results are of great significance for the understanding and further development of visible-light response high activity modified TiO2 photocatalyst. The photocatalytic activity of the samples for methyl blue degradation was investigated under the irradiation of fluorescent light. The experimental results show that the codoping TiO2 photocatalytic activity is obviously higher than that of the single ion doping. The experimental results accord with the calculated results.
基金supported by the National Natural Science Foundation of China(No.50862009)the New Century Excellent Talents in University of Ministry of Education,China(No.NCET-04-0915).
文摘Crystal structures, electronic structures and optical properties of nitrogen and ytterbium doping anatase TiO2 were calculated by first principles with the plane-wave ultrasoft psendopotential method based on the density functional theory. The calculated results show that the octahedral dipole moments in TiO2 increase due to the changes in lattice parameters, bond length and charges on atoms, which is very effective for the separation ofphotoexcited electron-hole pairs and the improvement of the photocatalytic activity ofTiO2. The interband transition between OPπ states and Yb4f states make nitrogen and ytterbium doped TiO2 manifest greater absorption coefficients in the visible-light region.
