Fig. 5: Nanoscale mechanisms of oxygen anions at grain boundaries in Li0.22Mn0.6Ni0.2O2. | npj Computational Materials

Fig. 5: Nanoscale mechanisms of oxygen anions at grain boundaries in Li0.22Mn0.6Ni0.2O2.

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

Fig. 5

a, b The analysis of O distribution in Li0.22Mn0.6Ni0.2O2 with MSEP-MD simulation at different times. A 2D representation of the void network, showing the O atoms in the O2 molecule, O22−, O2− or O3− ions only. c The analysis of the O coordination environments in Li0.22Mn0.6Ni0.2O2. d A 2D representation of the void network, showing the O3− ions only.

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