From Atoms to Cells: Multiscale Modeling of LiNi_<i>x</i>Mn_<i>y</i>Co_<i>z</i>O₂ Cathodes for Li-Ion Batteries

First-generation cathodes for commercial lithium-ion batteries are based on layered transition-metal oxides. Research ternary compounds, such as LiCoO2, evolved into mixed-metal systems, notably Li(Ni,Mn,Co)O2 (NMCs), which allows significant tuning of the physical properties. Despite their widespread application in devices, fundamental understanding NMCs is incomplete. Here, we review latest insights from multiscale modeling, bridging between redox phenomena that occur at an atomistic level to transport ions and electrons across operating device. We discuss changes electronic vibrational structures through NMC compositional space how these link continuum models electrochemical charge–discharge cycling. Finally, outline remaining challenges predictive high-performance batteries, including capturing relevant device bottlenecks chemical degradation processes, oxygen evolution.