Oxygen ion conductivity of doped ceria: A Kinetic Monte Carlo study

► Kinetic Monte Carlo simulations with DFT migration energies were performed. ► With this method the ionic conductivity of rare-earth doped ceria was investigated. ► A variety of different dopants were considered: yttria, samaria, and scandia. ► The experimental ionic conductivity maximum was reproduced. ► Change of activation energy of conductivity with increasing temperature was found.