Effects of Zn, Nb doping on the performance of NCM622: a first principles study

LiNi 0.6 Co 0.2 Mn 0.2 O 2 (NCM622) is a promising and widely used cathode material, but its further application is limited by serious structural instability and Li + /Ni 2+ mixing. Doping is one of the most effective modification methods. In our study, first-principles calculations was used to explore the effects of single Nb, Zn, or dual Zn-Nb doping on the electrochemical performances of NCM622. It was found that single Zn doped NCM622 achieved the highest energy density (1067.239 mWh/g) and the lowest Li + diffusion barrier of 0.507 eV, but its volume change rate obviously increased, indicating a stronger structural instability. Single Nb doping also enhanced the electrochemical performances, but the effect was not outstanding. Wheras, Zn-Nb dual doping synergistically optimized the performance of NCM622. The Zn-Nb dopants enhanced the structural stability of the layered structure with widened voltage range and suppressed oxygen release, realized a higher energy density and a reduced Li + migration barriers of 0.627 eV. This study provides insights into the dual element doping and is helpful to experimentally realize high-performance cathodes.