Discharging of Ramsdellite MnO₂ Cathode in a Lithium-Ion Battery.

ABSTRACT: We report an application of our unbiased Monte Carlo approach to investigate thermodynamic and electrochemical properties of lithiated manganese oxide in the ramsdellite phase (R-MnO₂) to uncover the mechanism of lithium intercalation and understand charging/discharging of R-MnO₂ as a cathode material in lithium-ion batteries. The lithium intercalation reaction was computationally explored by modeling thermodynamically significant distributions of lithium and reduced manganese in the R-MnO₂ framework for a realistic range of lithium molar fractions 0 < x < 1 in Li _x MnO₂. We employed interatomic potentials and analyzed the thermodynamics of the resultant grand canonical ensemble. We found ordered or semiordered phases at

SUBMITTER: Jee W 

PROVIDER: S-EPMC11428077 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature