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Defect Process, Dopant Behaviour and Li Ion Mobility in the Li 2 MnO 3 Cathode Material

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  • Navaratnarajah Kuganathan

    (Department of Materials, Imperial College London, London SW72AZ, UK
    Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV15FB, UK)

  • Efstratia N. Sgourou

    (Solid State Physics Section, University of Athens, Panepistimiopolis Zografos, 15784 Athens, Greece
    Department of Mechanical Engineering, University of West Attica, 12210 Athens, Greece)

  • Yerassimos Panayiotatos

    (Department of Mechanical Engineering, University of West Attica, 12210 Athens, Greece)

  • Alexander Chroneos

    (Department of Materials, Imperial College London, London SW72AZ, UK
    Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV15FB, UK)

Abstract

Lithium manganite, Li 2 MnO 3 , is an attractive cathode material for rechargeable lithium ion batteries due to its large capacity, low cost and low toxicity. We employed well-established atomistic simulation techniques to examine defect processes, favourable dopants on the Mn site and lithium ion diffusion pathways in Li 2 MnO 3 . The Li Frenkel, which is necessary for the formation of Li vacancies in vacancy-assisted Li ion diffusion, is calculated to be the most favourable intrinsic defect (1.21 eV/defect). The cation intermixing is calculated to be the second most favourable defect process. High lithium ionic conductivity with a low activation energy of 0.44 eV indicates that a Li ion can be extracted easily in this material. To increase the capacity, trivalent dopants (Al 3+ , Co 3+ , Ga 3+ , Sc 3+ , In 3+ , Y 3+ , Gd 3+ and La 3+ ) were considered to create extra Li in Li 2 MnO 3 . The present calculations show that Al 3+ is an ideal dopant for this strategy and that this is in agreement with the experiential study of Al-doped Li 2 MnO 3 . The favourable isovalent dopants are found to be the Si 4+ and the Ge 4+ on the Mn site.

Suggested Citation

  • Navaratnarajah Kuganathan & Efstratia N. Sgourou & Yerassimos Panayiotatos & Alexander Chroneos, 2019. "Defect Process, Dopant Behaviour and Li Ion Mobility in the Li 2 MnO 3 Cathode Material," Energies, MDPI, vol. 12(7), pages 1-11, April.
    • Handle: RePEc:gam:jeners:v:12:y:2019:i:7:p:1329-:d:220662
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    References listed on IDEAS

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    1. M. Armand & J.-M. Tarascon, 2008. "Building better batteries," Nature, Nature, vol. 451(7179), pages 652-657, February.
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