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

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

Here, we demonstrate that the lattice oxygen release on the high-capacity cathode, Li1.2Ni0.6Mn0.2O2 (LNMO) surface can be successfully suppressed through S-anion-substitution using density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations. The oxygen evolution mechanisms on pristine and sulfur (S)-substituted LNMO (003) surfaces in the presence of an electrolyte mixture are compared.

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

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

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