Defect process, dopant behaviour and Li ion mobility in the Li 2 MnO 3 cathode material

Navaratnarajah Kuganathan, Efstratia N. Sgourou, Yerassimos Panayiotatos, Alexander Chroneos

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)
12 Downloads (Pure)


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.

Original languageEnglish
Article number1329
Number of pages11
Issue number7
Publication statusPublished - 7 Apr 2019

Bibliographical note

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).


  • Defects
  • Dopants
  • Li diffusion
  • Li MnO

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Energy Engineering and Power Technology
  • Energy (miscellaneous)
  • Control and Optimization
  • Electrical and Electronic Engineering


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