Li-ion migration in Li(2)FeSiO(4)-related cathode materials: A DFT study
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
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.
Li-ion batteries, Cathode materials, Orthosilicates, DFT modelling, Diffusion
Chemical Sciences Inorganic Chemistry
Research subject Chemistry with specialization in Inorganic Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-157215DOI: 10.1016/j.ssi.2009.12.009ISI: 000292848800015OAI: oai:DiVA.org:uu-157215DiVA: diva2:435879
Conference: 17th International Conference on Solid State Lonics Location: Toronto, CANADA Date: JUN 28-JUL 03, 2009 2011-08-202011-08-202011-11-29Bibliographically approved