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Li-ion migration in Li(2)FeSiO(4)-related cathode materials: A DFT study
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
2011 (English)In: Solid State Ionics, ISSN 0167-2738, E-ISSN 1872-7689, Vol. 192, no 1, 58-64 p.Article in journal (Refereed) Published
Abstract [en]

The orthosilicate family of materials Li(2)MSiO(4) for M = Fe, Mn and Co are coming to be seen as potentially cheap cathode materials for large-scale Li-ion batteries, not least through the possibility for significant capacity gains if more than one Li-ion can be removed per formula unit. To gain insights into possible Li-ion migration pathways and diffusion barriers for Li-ions, model systems for Li(x)FeSiO(4)(x approximate to 1.2) are here studied using the Density Functional Theory (DFT) approach. Li-ion and ion-vacancy migration barriers are calculated for a number of model systems. The results help explain why the Li/Fe site-mixing observed during electrochemical cycling of Li(2)FeSiO(4) does not lead to any noticeable loss in cell performance, despite the increased tortuosity introduced into the Li-migration pathways by this ion-mixing process.

Place, publisher, year, edition, pages
2011. Vol. 192, no 1, 58-64 p.
Keyword [en]
Li-ion batteries, Cathode materials, Orthosilicates, DFT modelling, Diffusion
National Category
Chemical Sciences Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-157215DOI: 10.1016/j.ssi.2009.12.009ISI: 000292848800015OAI: oai:DiVA.org:uu-157215DiVA: diva2:435879
Note
Conference: 17th International Conference on Solid State Lonics Location: Toronto, CANADA Date: JUN 28-JUL 03, 2009 Available from: 2011-08-20 Created: 2011-08-20 Last updated: 2017-12-08Bibliographically approved

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Liivat, Anti

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