An analysis of quantum effect on the proton conduction in BaZrO3 membrane

H. Nagashima, T. Tokumasu

研究成果: Conference contribution

抄録

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.

本文言語English
ホスト出版物のタイトルECS Transactions
編集者X.-D. Zhou, M. Mogensen, T. M. Gur, T. Kawada, E. Traversa, Q. Cai
出版社Electrochemical Society Inc.
ページ119-126
ページ数8
9
ISBN(印刷版)9781623324780
DOI
出版ステータスPublished - 2017
イベントSymposium on Ionic and Mixed Conducting Ceramics 11, IMCC 2017 - 232nd ECS Meeting - National Harbor, United States
継続期間: 2017 10 12017 10 5

出版物シリーズ

名前ECS Transactions
番号9
80
ISSN(印刷版)1938-6737
ISSN(電子版)1938-5862

Other

OtherSymposium on Ionic and Mixed Conducting Ceramics 11, IMCC 2017 - 232nd ECS Meeting
CountryUnited States
CityNational Harbor
Period17/10/117/10/5

ASJC Scopus subject areas

  • Engineering(all)

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