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Title: The influence of the local structure on proton transport in a solid oxide proton conductor La 0.8 Ba 1.2 GaO 3.9

Abstract

The local structure around the mobile ions influences their dynamics. The knowledge about the relationship between these properties is of fundamental importance and may lead the way for development of improved solid state ionic conductors. Here, we use inelastic neutron scattering and ab initio modeling to study a representative proton conductor, La 0.8Ba 1.2GaO 3.9, where different local structures are possible for the same stoichiometry. The intrinsic correlations between the local bonding environment and the dynamical behavior of protons are presented. In particular, we identify how the local Ba/La concentration affects the proton vibrational frequencies, hydrogen bond strength, O–H rotations and in turn long-range proton mobility. Furthermore, possible mechanism for proton transport, through the inter-tetrahedral bond switching, O–H rotations and tetrahedral reorientation is anticipated.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3]; ORCiD logo [3]; ORCiD logo [3];  [1]; ORCiD logo [2]; ORCiD logo [4]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division; Julich Research Centre (Germany)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1399382
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Volume: 5; Journal Issue: 30; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Cheng, Yongqiang, Balachandran, Janakiraman, Bi, Zhonghe, Bridges, Craig A., Paranthaman, Mariappan Parans, Daemen, Luke L., Ganesh, P., and Jalarvo, Niina. The influence of the local structure on proton transport in a solid oxide proton conductor La 0.8 Ba 1.2 GaO 3.9. United States: N. p., 2017. Web. doi:10.1039/c7ta01396e.
Cheng, Yongqiang, Balachandran, Janakiraman, Bi, Zhonghe, Bridges, Craig A., Paranthaman, Mariappan Parans, Daemen, Luke L., Ganesh, P., & Jalarvo, Niina. The influence of the local structure on proton transport in a solid oxide proton conductor La 0.8 Ba 1.2 GaO 3.9. United States. doi:10.1039/c7ta01396e.
Cheng, Yongqiang, Balachandran, Janakiraman, Bi, Zhonghe, Bridges, Craig A., Paranthaman, Mariappan Parans, Daemen, Luke L., Ganesh, P., and Jalarvo, Niina. Tue . "The influence of the local structure on proton transport in a solid oxide proton conductor La 0.8 Ba 1.2 GaO 3.9". United States. doi:10.1039/c7ta01396e. https://www.osti.gov/servlets/purl/1399382.
@article{osti_1399382,
title = {The influence of the local structure on proton transport in a solid oxide proton conductor La 0.8 Ba 1.2 GaO 3.9},
author = {Cheng, Yongqiang and Balachandran, Janakiraman and Bi, Zhonghe and Bridges, Craig A. and Paranthaman, Mariappan Parans and Daemen, Luke L. and Ganesh, P. and Jalarvo, Niina},
abstractNote = {The local structure around the mobile ions influences their dynamics. The knowledge about the relationship between these properties is of fundamental importance and may lead the way for development of improved solid state ionic conductors. Here, we use inelastic neutron scattering and ab initio modeling to study a representative proton conductor, La0.8Ba1.2GaO3.9, where different local structures are possible for the same stoichiometry. The intrinsic correlations between the local bonding environment and the dynamical behavior of protons are presented. In particular, we identify how the local Ba/La concentration affects the proton vibrational frequencies, hydrogen bond strength, O–H rotations and in turn long-range proton mobility. Furthermore, possible mechanism for proton transport, through the inter-tetrahedral bond switching, O–H rotations and tetrahedral reorientation is anticipated.},
doi = {10.1039/c7ta01396e},
journal = {Journal of Materials Chemistry. A},
number = 30,
volume = 5,
place = {United States},
year = {Tue Jul 18 00:00:00 EDT 2017},
month = {Tue Jul 18 00:00:00 EDT 2017}
}

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