Unlocking the potential of Ni-rich LiNi 0.9 Co 0.1 O 2 cathodes: a DFT investigation of performance-limiting factors

, thereby providing insights into the performance-limiting factors. Our findings reveal that a 10% cobalt doping while enhancing lithium mobility, is insufficient to significantly mitigate antisite defects and oxygen vacancy formation. These defects are critical in influencing the electrochemical performance and durability of the material. The study further delves into the implications of defect formation on the electrochemical characteristics, emphasizing the need for a higher concentration of cobalt doping to effectively stabilize the Ni-rich cathode. This theoretical investigation contributes to the understanding of defect behaviors in Ni-rich cathodes and paves the way for optimized material design in future high-energy-density battery technologies.