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Li and Na diffusion in TiO2 from quantum chemical theory versus electrochemical experiment
Uppsala universitet, Institutionen för kvantkemi.
Uppsala universitet, Fysikalisk-kemiska institutionen.
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1997 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, 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
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Natural Sciences
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URN: urn:nbn:se:liu:diva-115173OAI: oai:DiVA.org:liu-115173DiVA: diva2:794197
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: 2015-03-10 Last updated: 2017-12-04

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Ojamae, LHagfeldt, Anders

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