Review of Computational Studies of NCM Cathode Materials for Li‐ion Batteries

Abstract Lithium‐ion based rechargeable batteries are considered among the most promising battery technologies because of the high energy‐ and power‐densities of these electrochemical devices. Computational studies on lithium ion batteries (LIBs) facilitate rationalization and prediction of many important experimentally observed properties, including atomic structure, thermal stability, electronic structure, ion diffusion pathways, equilibrium cell voltage, electrochemical activity, and surface behavior of electrode materials. In recent years, Ni, Co and Mn‐based (NCM) layered transition metal oxide positive electrode materials (LiNi 1‐x‐y Co x Mn y O 2 ) have shown tremendous promise for high‐energy density LIBs, and these NCM‐based batteries are effectively commercialized. Here, we present an overview of recent theoretical work performed using first principles density functional theory on these layered cathode materials. This short review focuses on recent computational efforts of popular NCMs with increasing Ni content, ranging from NCM333 to NCM811.