Fig. 3: Mechanism of oxygen anions in Li0.22Mn0.6Ni0.2O2. | npj Computational Materials

Fig. 3: Mechanism of oxygen anions in Li0.22Mn0.6Ni0.2O2.

From: Dynamic oxygen-redox evolution of cathode reactions based on the multistate equilibrium potential model

Fig. 3

a The change in total energy with Li0.22Mn0.6Ni0.2O2 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 structures extracted from I–IV. c The change in the total energy for DFT geometry relaxations of structures I–IV plotted as a function of the MSEP-MD simulation time.

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