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

Navaratnarajah Kuganathan, Efstratia N. Sgourou, Yerassimos Panayiotatos and Alexander Chroneos
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Navaratnarajah Kuganathan: Department of Materials, Imperial College London, London SW72AZ, UK
Efstratia N. Sgourou: Solid State Physics Section, University of Athens, Panepistimiopolis Zografos, 15784 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

Energies, 2019, vol. 12, issue 7, 1-11

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.

Keywords: Li 2 MnO 3; defects; Li diffusion; dopants (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2019
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