Quantum molecular dynamics simulations were used to calculate the diffusion coefficients and activation energies of protonic defects. The calculated activation energies were in agreement with experimental data to within statistical uncertainty. The activation energy for proton transfer was found to be significantly affected by the repulsive interaction of the proton with the B-cation (B = Ce, Zr, Ti). A physical interpretation of the measured infra-red spectra could also be obtained from the numerical results.

Proton Diffusion in Perovskites: Comparison between BaCeO3, BaZrO3, SrTiO3, and CaTiO3 using Quantum Molecular Dynamics. Münch, W., Kreuer, K.D., Seifert, G., Maier, J.: Solid State Ionics, 2000, 136-137, 183-9