| Title: | Synergistic effects on band gap-narrowing in titania by codoping from first-principles calculations
|
| Authors: | R. Long and N.J. English, 2010 |
| Abstract: | The large intrinsic band gap in TiO2 has hindered severely its potential application for visible-light irradiation. In this study, we have used a passivated approach to modify the band edges of anatase−TiO2 by codoping of X (N, C) with transition metals (TM = W, Re, Os) to extend the absorption edge to longer visible-light wavelengths. It was found that all the codoped systems can narrow the band gap significantly; in particular, (N+W)-codoped systems could serve as remarkably better photocatalysts with both narrowing of the band gap and relatively smaller formation energies and larger binding energies than those of (C+TM) and (N+TM)-codoped systems. Our theoretical calculations provide meaningful guides for experiments to develop more powerful visible-light photocatalysts. |
| ICHEC Project: | Computational Modelling of Materials for Artificial Photosynthesis |
| Publication: | Chemistry of Materials, vol. 22, pp. 1616-1623 |
| URL: | http://dx.doi.org/10.1021/cm903688z |
| Status: | Published |
