Design of Nb⁵⁺-doped high-nickel layered ternary cathode material and its structure stability

LiNi_0.8Co_0.1Mn_0.1O₂(NCM811) is one of the most promising cathode materials for high-energy lithium-ion batteries, but there are still problems such as rapid capacity decay during charge and discharge and poor cycle performance. Elemental doping can significantly improve the electrochemical performance of high nickel ternary cathode materials. In this work, Nb⁵⁺-doped NCM811 cathode material was successfully synthesized. The results show that Nb⁵⁺doping helps to increase the interlayer spacing of the lithium layer, electron transport, and structural stability, thereby significantly improving the conductivity of Li⁺. At a high voltage of 4.6 V, the initial discharge specific capacity of 1% Nb⁵⁺-doped NCM811 cathode material at 0.1 C is 222.3 mAh·g^-1, and the capacity retention rate after 100 cycles at 1 C is 92.03%, which is far more than the capacity retention rate of NCM811 under the same conditions (74.30%). First-principles calculations prove that 1% Nb⁵⁺-doped NCM811 cathode material shows the highest electronic conductivity and Nb⁵⁺doping will not change the lattice structure, demonstrating the effectiveness of the proposed strategy.