The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
Electronic Structure of Defect States in Hydroxylated and Reduced RutileTiO2(110)Surfaces
Abstract
It has been experimentally observed that a bridging oxygen vacancy on the rutile TiO2(110) surface introduces localized Ti3+ 3d1 states about 1 eV below the conduction band which are not removed upon dissociation of a water molecule and formation of a pair of hydroxyl groups. Density functional calculations based on pure exchange-correlation functionals have not been able to satisfactorily reproduce and analyze these findings. Here we show that a correct description of the localized defect states on reduced and hydroxylated TiO2(110) is achieved only if proper geometry relaxation is accounted for using hybrid exchange functionals. We confirm the electron trapping nature of Ti(OH) groups but find no evidence that these defects should also act as hole traps by formation of Ti4+(OH)* radicals.
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Cites
Generalized Gradient Approximation Made Simple
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Diebold, U. (2003) · Surface Science Reports · doi:10.1016/s0167-5729(02)00100-0 · Cited by 7,944
Explaining the Enhanced Photocatalytic Activity of Degussa P25 Mixed-Phase TiO 2 Using EPR
Hurum, D. C., Agrios, A. G., Gray, K. A., Rajh, T., & Thurnauer, M. C. (2003) · The Journal of Physical Chemistry B · doi:10.1021/jp0273934 · Cited by 2,015
Cited by
Surface and subsurface oxygen vacancies in anataseTiO2and differences with rutile
Cheng, H., & Selloni, A. (2009) · Physical Review B · doi:10.1103/physrevb.79.092101 · Cited by 310
Self-citationDu, A., Ng, Y. H., Bell, N. J., Zhu, Z., Amal, R., & Smith, S. C. (2011) · The Journal of Physical Chemistry Letters · doi:10.1021/jz2002698 · Cited by 276
Electronic interactions and charge transfers of metal atoms and clusters on oxide surfaces
Pacchioni, G. (2013) · Physical Chemistry Chemical Physics · doi:10.1039/c2cp43731g · Cited by 272
Self-citationImanishi, A., Okamura, T., Ohashi, N., Nakamura, R., & Nakato, Y. (2007) · Journal of the American Chemical Society · doi:10.1021/ja073206+ · Cited by 254
Korabel'nikov, D. V., & Zhuravlev, Y. N. (2018) · Journal of Physics and Chemistry of Solids · doi:10.1016/j.jpcs.2018.03.037 · Cited by 15
Metadata
- Authors
- Di Valentin, C., Pacchioni, G., & Selloni, A.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2006-10-18
- Volume
- 97
- Issue
- 16
- Pages
- 166803-166803
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2062387493
- Cited by
- 656
- References
- 6
- FWCI
- 25.58
- Type
- journal article
- Language
- en
- Open access
- closed
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- Di Valentin, C., Pacchioni, G., & Selloni, A. (2006). Electronic Structure of Defect States in Hydroxylated and Reduced RutileTiO2(110)Surfaces. Physical Review Letters. https://doi.org/10.1103/physrevlett.97.166803
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