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Li and Na diffusion in TiO2 from quantum chemical theory versus electrochemical experiment
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Quantum Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
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1997 (English)In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, Vol. 119, no 31, 7374-7380 p.Article in journal (Refereed) Published
Abstract [en]

Diffusion of Li and Na ions in TiO2, anatase, has been studied using theoretical (quantum chemical nb initio periodic Hartree-Fock and a modified semiempirical INDO) as well as electrochemical (chronocoloumetry) methods. On the basis of the theoretical ca

Place, publisher, year, edition, pages
1997. Vol. 119, no 31, 7374-7380 p.
Keyword [en]
ELECTRONIC-STRUCTURE CALCULATIONS; PERIODIC HARTREE-FOCK; CRYSTALS; PSEUDOPOTENTIALS; PARAMETRIZATION; ABINITIO; RUTILE; SOLIDS; MODELS; OXIDE
Identifiers
URN: urn:nbn:se:uu:diva-41571OAI: oai:DiVA.org:uu-41571DiVA: diva2:69472
Note
Lunell S, UNIV UPPSALA, DEPT QUANTUM CHEM, BOX 518, S-75120 UPPSALA, SWEDEN. UNIV STOCKHOLM, ARRHENIUS LAB, DEPT PHYS INORGAN & STRUCT CHEM, S-10691 STOCKHOLM, SWEDEN. UNIV UPPSALA, DEPT PHYS CHEM, S-75121 UPPSALA, SWEDEN.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-04-06

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Hagfeldt, Anders

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