Kinetic Monte Carlo simulation of proton conductivity in Y-doped barium cerate

Abstract

Barium cerate provides high protonic conductivity when doped with trivalent ions such as yttrium. Insights into the details of proton migration can be obtained by density functional theory, providing information about proton-dopant interactions and migration barriers. In this work, we give a summarizing overview of calculated energy parameters from the literature. These parameters are applied in kinetic Monte Carlo simulations to estimate the activation energy of proton conduction in Y-doped barium cerate. While the simulated values are lower than the experimental values, they are close to previously reported simulation results on Gd-doped barium cerate.