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The Nature of Defects in Fluorine-Doped TiO2
Abstract
Fluorine-doped titanium dioxide was prepared via sol−gel synthesis and subsequent calcination in air. The presence of fluorine in the lattice induces the formation of reduced Ti 3+ centers that localize the extra electron needed for charge compensation and are observed by electron paramagnetic resonance. Density functional theory calculations using hybrid functionals are in full agreement with such description. The extra electron is highly localized in a 3d orbital of titanium and lies a few tenths of an electron volt below the bottom of the conduction band. The preparation via sol−gel synthesis using aqueous solutions of fluorides also causes the formation of surface F − ions that substitute surface hydroxyl groups (OH − ) without generating reduced centers.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
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Metadata
- Authors
- Czoska, A. M., Livraghi, S., Chiesa, M., Giamello, E., Agnoli, S., Granozzi, G., Finazzi, E., Valentin, C. D., & Pacchioni, G.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-05-27
- Volume
- 112
- Issue
- 24
- Pages
- 8951-8956
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W1967741286
- Cited by
- 353
- References
- 2
- FWCI
- 8.49
- Type
- journal article
- Language
- en
- Open access
- closed
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- Czoska, A. M., Livraghi, S., Chiesa, M., Giamello, E., Agnoli, S., Granozzi, G., Finazzi, E., Valentin, C. D., & Pacchioni, G. (2008). The Nature of Defects in Fluorine-Doped TiO2. The Journal of Physical Chemistry C. https://doi.org/10.1021/jp8004184
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