Fig. 1: Simulation models for AIMD calculations and the average intercalation voltage profile. | npj Computational Materials

Fig. 1: Simulation models for AIMD calculations and the average intercalation voltage profile.

From: Theoretical insights on alleviating lattice-oxygen evolution by sulfur substitution in Li1.2Ni0.6Mn0.2O2 cathode material

Fig. 1

a Pristine and S-substituted LNMO (003) surfaces, and b electrolyte including Li salt (LiPF6) and solvent mixture (EC/DEC). c Voltage profile for the pristine and S-substituted LNMO (003) surfaces calculated at different delithiation levels. During the delithiation process, Li ions were removed from the first- and second-layer LNMO (003) surface. After the removal of Li ions from both layers, the system was equilibrated for 5 ps.

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