On the anomalous diffusion of proton in Y-doped BaZrO3 perovskite oxide

Abstract

Proton transport in perovskite oxides (ABO3) is a complex dynamical process involving hydroxide ion rotation and proton transfer. Combining ab initio molecular dynamics (AIMD) and machine-learning molecular dynamics (MLMD) simulations of proton dynamics in Y-doped BaZrO3 perovskite oxide, we systematically illustrate the anomalous characteristics of proton motion. At short times, proton performs superdiffusion through the OH wag and proton transfer. At intermediate times, the larger rotation angle results in the larger plateau value. At longer times, proton diffusion first becomes subdiffusive due to the hydroxide ion rotations then gradually turns to normal diffusion. A theoretical model is also offered to quantitatively describe this abnormal proton diffusion. In all, this work provides a more complete understanding of proton dynamics in perovskite oxides.