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

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: Feb 25, 2019
• 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
• Public URL: https://durham-repository.worktribe.com/output/1365578