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

H. Nagashima, T. Tokumasu

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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.

Original languageEnglish
Title of host publicationECS Transactions
EditorsX.-D. Zhou, M. Mogensen, T. M. Gur, T. Kawada, E. Traversa, Q. Cai
PublisherElectrochemical Society Inc.
Pages119-126
Number of pages8
Edition9
ISBN (Print)9781623324780
DOIs
Publication statusPublished - 2017
EventSymposium on Ionic and Mixed Conducting Ceramics 11, IMCC 2017 - 232nd ECS Meeting - National Harbor, United States
Duration: 2017 Oct 12017 Oct 5

Publication series

NameECS Transactions
Number9
Volume80
ISSN (Print)1938-6737
ISSN (Electronic)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)

Fingerprint Dive into the research topics of 'An analysis of quantum effect on the proton conduction in BaZrO<sub>3</sub> membrane'. Together they form a unique fingerprint.

Cite this