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

Herein, a theoretical study on Nb‐doped LiNiO2 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 LiNiO2 cathode and is a necessary complement to the experiment, thus helpful for rational design and manufacture of high‐performance Ni‐rich cathode materials.