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Defect Properties of Li 2 NiGe 3 O 8

Author

Listed:
  • Navaratnarajah Kuganathan

    (Department of Materials, Faculty of Engineering, Imperial College London, London SW7 2AZ, UK)

  • Raveena Sukumar

    (Department of Chemistry, University of Jaffna, Sir. Pon Ramanathan Road, Thirunelvely, Jaffna 40000, Sri Lanka)

  • Poobalasuntharam Iyngaran

    (Department of Chemistry, University of Jaffna, Sir. Pon Ramanathan Road, Thirunelvely, Jaffna 40000, Sri Lanka)

Abstract

There is a growing interest in finding a suitable electrolyte material for the construction of rechargeable Li-ion batteries. Li 2 NiGe 3 O 8 is a material of interest with modest Li-ionic conductivity. The atomistic simulation technique was applied to understand the defect processes and Li-ion diffusion pathways, together with the activation energies and promising dopants on the Li, Ni, and Ge sites. The Li-Ni anti-site defect cluster was found to be the dominant defect in this material, showing the presence of cation mixing, which can influence the properties of this material. Li-ion diffusion pathways were constructed, and it was found that the activation energy for a three-dimensional Li-ion migration pathway is 0.57 eV, which is in good agreement with the values reported in the experiment. The low activation energy indicated that Li-ion conductivity in Li 2 NiGe 3 O 8 is fast. The isovalent doping of Na, Fe and Si on the Li, Ni and Ge sites is energetically favorable. Both Al and Ga are candidate dopants for the formation of Li-interstitials and oxygen vacancies on the Ge site. While Li-interstitials can improve the capacity of batteries, oxygen vacancies can promote Li-ion diffusion.

Suggested Citation

  • Navaratnarajah Kuganathan & Raveena Sukumar & Poobalasuntharam Iyngaran, 2022. "Defect Properties of Li 2 NiGe 3 O 8," Clean Technol., MDPI, vol. 4(3), pages 1-10, July.
    • Handle: RePEc:gam:jcltec:v:4:y:2022:i:3:p:38-628:d:853878
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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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