Abstract
In this paper, the nuclear quantum effect of the proton on its conduction in BaZrO3 membrane was addressed by using path integral molecular dynamics method. The quantum effect on two conduction paths that are translational and reorientaional motion determined by means of nudged elastic band method were analyzed. The results of the potential barrier along the minimum energy paths show significant changes because of the quantum effect of proton. However, it was found that the tendency of the quantum effect on the conduction paths are different with each path. On the translational path, the potential barrier for the proton conduction decreases with an increase of the quantum effect. In contrast, on the reorientational motion, the potential barrier for the proton conduction increases with an increase of the quantum effect.
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