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 …