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Origin of the different photoactivity ofN-doped anatase and rutileTiO2
Abstract
We have investigated the origin of the experimentally observed change in photoactivity of anatase and rutile ${\mathrm{TiO}}_{2}$ induced by substitutional $\mathrm{N}$-doping using state-of-the-art density functional theory calculations. Our results show that in both polymorphs $\mathrm{N}\phantom{\rule{0.3em}{0ex}}2p$ localized states just above the top of the $\mathrm{O}\phantom{\rule{0.3em}{0ex}}2p$ valence are present. In anatase these states cause a redshift of the absorption band edge towards the visible region. In rutile, instead, this effect is offset by the concomitant $\mathrm{N}$-induced contraction of the $\mathrm{O}\phantom{\rule{0.3em}{0ex}}2p$ band, resulting in an overall increase of the optical transition energy. Experimental trends are well described by these results.
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Environmental applications of semiconductor photocatalysis
Hoffmann, M. R., Martin, S. T., Choi, W., & Bahnemann, D. W. (1995) · Chemical Reviews · doi:10.1021/cr00033a004 · Cited by 18,495
Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results
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Tachikawa, T., Fujitsuka, M., & Majima, T. (2007) · The Journal of Physical Chemistry C · doi:10.1021/jp069005u · Cited by 668
A Review of Removal of Pollutants from Water/Wastewater Using Different Types of Nanomaterials
Amin, M. T., Alazba, A. A., & Manzoor, U. (2014) · Advances in Materials Science and Engineering · doi:10.1155/2014/825910 · Cited by 645
Kapilashrami, M., Zhang, Y., Liu, Y.-S., Hagfeldt, A., & Guo, J. (2014) · Chemical Reviews · doi:10.1021/cr5000893 · Cited by 508
Liu, G., Wang, L., Sun, C., Yan, X., Wang, X., Chen, Z., Smith, S. C., Cheng, H.-M., & Lu, G. Q. (2009) · Chemistry of Materials · doi:10.1021/cm802986r · Cited by 295
Metadata
- Authors
- Di Valentin, C., Pacchioni, G., & Selloni, A.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2004-08-30
- Volume
- 70
- Issue
- 8
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2007314820
- Cited by
- 552
- References
- 3
- FWCI
- 17.99
- Type
- journal article
- Language
- en
- Open access
- closed
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