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Insights into changes in voltage and structure of Li2FeSiO4 polymorphs for lithium-ion batteries


Reference:

Eames, C., Armstrong, A. R., Bruce, P. G. and Islam, M. S., 2012. Insights into changes in voltage and structure of Li2FeSiO4 polymorphs for lithium-ion batteries. Chemistry of Materials, 24 (11), pp. 2155-2161.

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    Official URL:

    http://dx.doi.org/10.1021/cm300749w

    Abstract

    The search for new low cost, safe, and high capacity cathodes for lithium batteries has focused attention recently on Li2FeSiO4. The material presents a challenge because it exhibits complex polymorphism, and when it is electrochemically cycled there is a significant drop in the cell voltage related to a structural change. Systematic studies based on density functional theory techniques have been carried out to examine the change in cell voltages and structures for the full range of Li2FeSiO4 polymorphs (βII, γs, and γII) including the newly elucidated cycled structure (termed inverse-βII). We find that the cycled structure has a 0.18–0.30 V lower voltage than the directly synthesized polymorphs in accord with experimental observations. The trends in cell voltage have been correlated to the change in energy upon delithiation from Li2FeSiO4 to LiFeSiO4 in which the cation–cation electrostatic repulsion competes with distortion of the tetrahedral framework.

    Details

    Item Type Articles
    CreatorsEames, C., Armstrong, A. R., Bruce, P. G. and Islam, M. S.
    DOI10.1021/cm300749w
    DepartmentsFaculty of Science > Chemistry
    Publisher StatementIslam_Chem_Mat_2012_24_11_2155.pdf: This document is the Accepted Manuscript version of a Published Work that appeared in final form inChemistry of Materials, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/cm300749w
    RefereedYes
    StatusPublished
    ID Code31117

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