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Lithium migration pathways and van der Waals effects in the LiFeSO4OH battery material


Reference:

Eames, C., Clark, J. M., Rousse, G., Tarascon, J.-m. and Islam, M. S., 2014. Lithium migration pathways and van der Waals effects in the LiFeSO4OH battery material. Chemistry of Materials, 26 (12), pp. 3672-3678.

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    Official URL:

    http://dx.doi.org/10.1021/cm5008203

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    Abstract

    Layered LiFeSO4OH has recently attracted interest as a sustainable cathode material for rechargeable lithium batteries that offers favorable synthesis and processing routes. Here, the defect chemistry, lithium-ion transport pathways, and cell voltages of layered LiFeSO4OH are investigated by atomistic modeling and density functional theory (DFT) methods and compared with the tavorite polymorph. The results indicate that the layered phase exhibits two-dimensional (2D) lithium-ion diffusion with low activation energies of ∼0.2 eV for long-range transport within the bc-plane, which is important for good rate capability. The tavorite phase also shows 2D lithium-ion diffusion but with higher activation energies of ∼0.7 eV. Using DFT+U techniques the experimental voltage and structural parameters are accurately reproduced for the tavorite polymorph. For the layered structure, similar accuracy in both cell voltage and structure can only be obtained if a van der Waals functional is included in the DFT methodology to account for the interlayer binding.

    Details

    Item Type Articles
    CreatorsEames, C., Clark, J. M., Rousse, G., Tarascon, J.-m. and Islam, M. S.
    DOI10.1021/cm5008203
    Related URLs
    URLURL Type
    http://www.scopus.com/inward/record.url?scp=84903292623&partnerID=8YFLogxKUNSPECIFIED
    DepartmentsFaculty of Science > Chemistry
    Research CentresCentre for Sustainable Chemical Technologies
    RefereedYes
    StatusPublished
    ID Code40245

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