Defect Chemistry, Surface Structures, and Lithium Insertion in Anatase TiO2
نویسندگان
چکیده
منابع مشابه
Defect chemistry, surface structures, and lithium insertion in anatase TiO2.
Atomistic simulation techniques are used to investigate the defect properties of anatase TiO(2) and Li(x)TiO(2) both in the bulk and at the surfaces. Interatomic potential parameters are derived that reproduce the lattice constants of anatase, and the energies of bulk defects and surface structures are calculated. Reduction of anatase involving interstitial Ti is found to be the most favorable ...
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Nitrogen doping-induced changes in the electronic properties, defect formation, and surface structure of TiO2 rutile(110) and anatase(101) single crystals were investigated. No band gap narrowing is observed, but N doping induces localized N 2p states within the band gap just above the valence band. N is present in a N(III) valence state, which facilitates the formation of oxygen vacancies and ...
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We have used density-functional theory generalized gradient approximation GGA to study lithium intercalation at low concentration into anatase TiO2. To describe the defect states produced by Li doping a Hubbard “+U” correction is applied to the Ti d states GGA+U . Uncorrected GGA calculations predict LixTiO2 to be metallic with the excess charge distributed over all Ti sites, whereas GGA+U pred...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2006
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp057261l