Multiscale Investigation into the Co‐Doping Strategy on the Electrochemical Properties of Li2RuO3 Cathodes for Li‐Ion Batteries

Abstract Herein, a co‐doping strategy is proposed for a Li‐rich layered Ru‐based cathode, Li 2 RuO 3 (LRO), as promising next‐generation cathode materials. Using quantum mechanics, molecular dynamics, and macroscale mathematical modeling, the electrochemical properties such as voltage, electronic structure, thermodynamic structural stability, O 2 stability, electrical conductivity coefficient, the energy barrier, theoretical capacity, Li‐ion diffusion coefficient, proportion of the electrode materials in the internal resistance of LIBs, and the percentage of waste energy in charge‐discharge cycles of all samples are calculated and compared. The results show that the cathode with Ti and Zr has the highest maximum voltage and the lowest voltage reduction during the discharge process. Also, it has 25 % lower waste energy in comparison to the undoped cathodes which indicates significant improvements in its efficiency. On the other hand, Li 2 Ru 0.75 Ti 0.125 Cr 0.125 O 3 (LRTCO) has the highest electrical conductivity coefficient, thermodynamic, structural and oxygen stability as well as theoretical capacity, which indicates the highest durability and safety improvement for LRO cathode materials. Moreover, it is shown in this study that the ohmic potential drop for the studied cathodes is negligible and is not worth the investment for reducing the internal resistance. This study can provide a brighter insight into the co‐doping strategy for materials in future investigations.