TY - GEN
T1 - An analysis of quantum effect on the proton conduction in BaZrO3 membrane
AU - Nagashima, H.
AU - Tokumasu, T.
N1 - Funding Information:
This work was supported by JSPS KAKENHI Grant Number 16K18032, and the Collaborative Research Project of the Institute of Fluid Science, Tohoku University.
Publisher Copyright:
© The Electrochemical Society.
PY - 2017
Y1 - 2017
N2 - In this paper, the nuclear quantum effect of the proton on its conduction in BaZr03 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.
AB - In this paper, the nuclear quantum effect of the proton on its conduction in BaZr03 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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U2 - 10.1149/08009.0119ecst
DO - 10.1149/08009.0119ecst
M3 - Conference contribution
AN - SCOPUS:85050021449
SN - 9781623324780
T3 - ECS Transactions
SP - 119
EP - 126
BT - ECS Transactions
A2 - Zhou, X.-D.
A2 - Mogensen, M.
A2 - Gur, T. M.
A2 - Kawada, T.
A2 - Traversa, E.
A2 - Cai, Q.
PB - Electrochemical Society Inc.
T2 - Symposium on Ionic and Mixed Conducting Ceramics 11, IMCC 2017 - 232nd ECS Meeting
Y2 - 1 October 2017 through 5 October 2017
ER -