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Li8MnO6: A Novel Cathode Material with Only Anionic Redox.

Ningjing Luo1, Lianggang Feng1, Huimin Yin1

  • 1College of Chemistry, Fuzhou University, Fuzhou, Fujian 350108, China.

ACS Applied Materials & Interfaces
|June 23, 2022
PubMed
Summary
This summary is machine-generated.

Researchers explored lithium-rich manganese oxide cathodes for high-performance batteries. Manganese substitution effectively prevents oxygen loss by inhibiting peroxide and superoxide formation, leading to stable, high-capacity materials.

Keywords:
Li8MnO6anionic oxygen redoxbatterycathodeenergy storagelithium-ion battery

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Lithium-excess transition metal oxides offer high capacity via anionic oxygen redox.
  • Peroxo and superoxo species formation can lead to oxygen loss and capacity fading.
  • Manganese substitution has shown potential in controlling these undesirable species.

Purpose of the Study:

  • To investigate the anionic redox mechanism in Li8MnO6 using density functional calculations.
  • To understand how Mn substitution inhibits oxygen release in Li-excess cathode materials.
  • To evaluate the electrochemical properties of Li8MnO6 for lithium-ion battery applications.

Main Methods:

  • Density functional theory (DFT) calculations, including HSE06 and PBE+U functionals.
  • Analysis of the anionic redox mechanism during delithiation.
  • Calculation of material stability, band gap, voltage, capacity, energy density, and Li-ion diffusion barriers.

Main Results:

  • Li8MnO6 is predicted to be stable with a band gap of 3.19 eV (HSE06).
  • Directional Mn-O bonds inhibit O-O bond formation, preserving the layered structure.
  • Calculated average voltage of 3.69 V (HSE06) and capacity of 389 mAh/g for 3 Li removal, yielding high energy density (1436 Wh/kg).

Conclusions:

  • The Mn substitution in Li8MnO6 effectively suppresses oxygen release by preventing peroxide/superoxide formation.
  • Li8MnO6 exhibits promising electrochemical properties for high-energy density lithium-ion battery cathodes.
  • Understanding the anionic oxygen redox mechanism is crucial for designing advanced battery materials.