Fig. 4: Mechanism of the discharge process for oxygen anions in Li1.2–xMn0.6Ni0.2O2.
a The change in total energy with Li0.36Mn0.6Ni0.2O2 from 1200 ps MSEP-MD simulations at 300 K, with indicated positions showing structures that were extracted for further analysis. The shaded region shows the range of the fluctuations of total energy, and the orange line indicates the energy averaged with a 1 ps time window. b Optimized DFT equilibrium geometry of the Li0.22Mn0.6Ni0.2O2 structures extracted from the initial and after 1200 ps MSEP-MD simulation. c The change in the total energy for DFT geometry relaxations of Li0.36Mn0.6Ni0.2O2 structures I–IV plotted as a function of the MSEP-MD simulation time. d Optimized DFT equilibrium geometry of the Li0.36Mn0.6Ni0.2O2 structures extracted from I (initial) and IV (after 1200 ps MSEP-MD simulation). e–h Optimized DFT equilibrium geometry of the Li0.49Mn0.6Ni0.2O2, Li0.71Mn0.6Ni0.2O2, Li0.93Mn0.6Ni0.2O2 and Li1.2Mn0.6Ni0.2O2 structures extracted from after 1200 ps MSEP-MD simulation. i The bond length of O2− or O22− species of LixMn0.6Ni0.2O2 (x = 0.22, 0.36, 0.49, 0.71, 0.98, and 1.2). j, The bond length of O3− species of LixMn0.6Ni0.2O2 (x = 0.22, 0.36, 0.49, 0.71, 0.98, and 1.2).
