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Structural and electrochemical aspects of Mn substitution into Li2FeSiO4 from DFT calculations
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
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.
2010 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 47, no 3, 678-684 p.Article in journal (Refereed) Published
Abstract [en]

DFT calculations are presented which probe the effect of low-concentration Mn substitution of the Fe-sites in Li2FeSiO4: the promising new and potentially cheap cathode material for upscaled Li-ion battery applications. The LixFe0.875Mn0.125SiO4 System investigated could be achieved by replacing 12.5% of the Fe-sites in 2 x 2 x 1 and 2 x 2 x 2 supercells by Mn ions. The evolution of Bader charges and partial densities of states (DOS) have been followed under a stepwise delithiation process. A clear structural distortion is seen to occur at the Mn-site on delithiation, suggesting possible structural instability. Oxidation of Mn beyond 3+ is calculated to occur at potentials in excess of 4.7 V, implying that oxidation of well separated (>10 angstrom) low-concentration Mn ions to Mn4+ is energetically unfavourable in the LixFe0.875Mn0.125SiO4 structure. This, together with previous DFT results for higher levels of Mn substitution into Li2FeSiO4, indicates that capacity increase in Li2Fe1 (-) yMnySiO4 through a > 1 electron redox reaction may not be so readily attainable in practice, either for high or low Mn concentrations.

Place, publisher, year, edition, pages
2010. Vol. 47, no 3, 678-684 p.
Keyword [en]
Lithium iron silicate, Manganese substitution, Electronic structure, Electrochemistry, Density functional theory
National Category
Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-138040DOI: 10.1016/j.commatsci.2009.10.008ISI: 000274222000009OAI: oai:DiVA.org:uu-138040DiVA: diva2:378796
Available from: 2010-12-16 Created: 2010-12-16 Last updated: 2017-12-11Bibliographically approved

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Ahuja, RajeevLiivat, Anti

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