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First-principles study of Mn antisite defect in Li2MnO3.

Shiwei Zhang1, Jianchuan Wang1, Ting Lei1

  • 1State Key Laboratory of Powder Metallurgy, Central South University, 410083 Changsha, People's Republic of China.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|July 22, 2021
PubMed
Summary

Investigating manganese antisite defects (Mn_Li) in lithium-rich lithium manganese oxide (Li2MnO3) reveals they suppress oxygen release, enhancing battery capacity retention. These defects also influence lithium and manganese ion migration crucial for battery performance.

Keywords:
Li2MnO3charge compensationdiffusionfirst-principles calculationintrinsic defect

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Lithium-rich layered Li2MnO3 is a promising cathode material for high-energy lithium-ion batteries.
  • Intrinsic defects, such as Mn antisite defects (Mn_Li), are prevalent in Li2MnO3 due to synthesis variations.
  • Understanding these defects is crucial for optimizing electrochemical properties and battery performance.

Purpose of the Study:

  • To investigate the energetic and electronic properties associated with Mn antisite defects (Mn_Li) in Li2MnO3.
  • To elucidate the impact of Mn_Li defects on vacancy formation and ion migration.
  • To establish a clearer relationship between intrinsic defects and the electrochemical behavior of Li2MnO3.

Main Methods:

  • First-principles calculations were employed to study the energetics and electronic properties of Mn_Li defects.
  • Analysis of formation energies for lithium and oxygen vacancies around Mn_Li defects.
  • Investigation of lithium and manganese ion migration pathways and energy barriers.

Main Results:

  • Mn_Li defects reduce the formation energy of nearby lithium vacancies but increase that of oxygen vacancies, suggesting suppressed oxygen release.
  • Oxygen and manganese atoms near Mn_Li contribute to charge compensation during delithiation.
  • Mn_Li defects increase lithium diffusion barriers but decrease migration barriers for manganese, particularly for defect manganese ions.

Conclusions:

  • Mn antisite defects play a significant role in the stability and electrochemical performance of Li2MnO3.
  • The findings provide fundamental insights into defect engineering for improved cathode materials.
  • This work contributes to understanding the correlation between intrinsic defects and capacity retention in Li2MnO3.