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Dynamics in Bi(III)-containing Apatite-Type Oxide Ion Conductors: A Combined Computational and Experimental Study

Peet, Joseph R.; Chambers, Matthew S.; Piovano, Andrea; Johnson, Mark; Evans, Ivana Radosavljevic

Dynamics in Bi(III)-containing Apatite-Type Oxide Ion Conductors: A Combined Computational and Experimental Study Thumbnail


Authors

Joseph R. Peet

Matthew S. Chambers

Andrea Piovano

Mark Johnson



Abstract

Introduction of Bi(III) into apatite-type germanate oxide ion conductors can improve the conductivity by up to two orders of magnitude. To account for these experimental findings, we have carried out the first ab initio molecular dynamics simulations study of the conduction mechanisms in lone pair-containing apatite-type oxide ion conductors. These calculations were performed on the series La10-xBixGe6O27 (x=0, 2, 4) and were supported by neutron scattering experiments. We observe four types of oxide ion exchange mechanisms and describe the effects that the introduction of lone-pair cations has on the O2- migration pathways and on the overall conductivity.

Citation

Peet, J. R., Chambers, M. S., Piovano, A., Johnson, M., & Evans, I. R. (2018). Dynamics in Bi(III)-containing Apatite-Type Oxide Ion Conductors: A Combined Computational and Experimental Study. Journal of Materials Chemistry A: materials for energy and sustainability, 6(12), 5129-5135. https://doi.org/10.1039/c8ta00546j

Journal Article Type Article
Acceptance Date Feb 25, 2018
Online Publication Date Feb 26, 2018
Publication Date Mar 28, 2018
Deposit Date Mar 6, 2018
Publicly Available Date Mar 28, 2024
Journal Journal of Materials Chemistry A: materials for energy and sustainability
Print ISSN 2050-7488
Electronic ISSN 2050-7496
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 6
Issue 12
Pages 5129-5135
DOI https://doi.org/10.1039/c8ta00546j

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