Niobium Modification in Ni‐Rich Cathode Materials for Li‐Ion Batteries: Insights from Ab Initio Calculations

Herein, a theoretical study on Nb‐doped LiNiO 2 cathode materials for Li‐ion batteries is performed based on density functional theory within the projector augmented wave method. Due to the stronger NbO interaction, the Ni‐rich cathode modified by Nb has better electronic conductivity, higher potential, and larger O ‐vacancy formation energy. During the charging and discharging process, Nb doping can reduce the lattice distortion, which is conducive to improve the cycle performance of the electrode. This work provides a new insight into the atomic configuration and the origin of the performance enhancement for Nb‐doped LiNiO 2 cathode and is a necessary complement to the experiment, thus helpful for rational design and manufacture of high‐performance Ni‐rich cathode materials.