A first-principle study on the properties of Zr-doped Ni-rich cathode for Li-ion batteries

Ni-rich cathode materials are considered one of the most promising electrode materials due to high capacity and low cost. However, the instability of the lattice suppresses its further application. In this work, we doped Zr at the Ni site of LiNiO2 by first-principle simulations based on density functional theory and explored the mechanism of doping for enhancing the electrochemical performance. The results show that Zr doping can effectively improve the cycle stability, electronic conductivity, intercalation potential, and diffusion rate of Li-ions. The theoretical study gives an insight into the microscopic mechanism of Zr doping to enhance the electrochemical performance of LiNiO2 and is helpful for the design of high performance LiNiO2-based cathode materials.