<p>Ni-rich layered cathode materials have become a research hotspot for high energy density Li-ion batteries due to their high specific capacity and low cost. However, their poor cycle stability and thermal safety severely limit commercial applications. To overcome these drawbacks, element doping has been proven to be an effective strategy. Herein, W and F doped LiNiO₂ cathode material is investigated by employing first-principles calculation method. The results show that high valence W⁶⁺ cation and strong electronegative F⁻ anion co-doping contributes to the improvement of structural stability, electronic conductivity, intercalation potential and diffusion rate of Li-ions for Ni-rich cathode. These properties can be utilized to improve the cycling performance, rate performance, and energy density of Li-ion batteries. However, it must be pointed out that the W and F doping will cause some Ni³⁺ to be reduced to Ni²⁺, thereby increasing the degree of cation mixing. This study will provide a theoretical reference for the experiment and contribute to the improvement of the electrochemical performance of the Ni-rich cathode.</p>