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Direct Observation of Oxide Ion Dynamics in La2Mo2O9 on the Nanosecond Timescale

Peet, J.R.; Fuller, C.A.; Frick, B.; Zbiri, M.; Piovano, A.; Johnson, M.R.; Radosavljevic Evans, I.

Direct Observation of Oxide Ion Dynamics in La2Mo2O9 on the Nanosecond Timescale Thumbnail


Authors

J.R. Peet

C.A. Fuller

B. Frick

M. Zbiri

A. Piovano

M.R. Johnson

I. Radosavljevic Evans



Contributors

Abstract

Quasielastic neutron scattering (QENS), underpinned by ab-initio molecular dynamics (AIMD) simulations, has been used to directly observe oxide ion dynamics in solid electrolyte La2Mo2O9 on the nanosecond timescale, the longest timescale probed in oxide ion conductors by neutron scattering to date. QENS gives the activation energy of 0.61(5) eV for this process, while AIMD simulations reveal that the exchange processes, which ultimately lead to long-range oxide ion diffusion in La2Mo2O9, rely on the flexibility of the coordination environment around Mo6+, with oxide ions jumps occurring between vacant sites both within and between Mo coordination spheres. Simulations also differentiate between the crystallographic sites which participate in the oxide ion exchange processes, offering the first atomic-level understanding of the oxide ion dynamics in La2Mo2O9, which is consistent with the macroscopic experimental observations on this material.

Citation

Peet, J., Fuller, C., Frick, B., Zbiri, M., Piovano, A., Johnson, M., & Radosavljevic Evans, I. (2017). Direct Observation of Oxide Ion Dynamics in La2Mo2O9 on the Nanosecond Timescale. Chemistry of Materials, 29(7), 3020-3028. https://doi.org/10.1021/acs.chemmater.6b05507

Journal Article Type Article
Acceptance Date Mar 16, 2017
Online Publication Date Mar 24, 2017
Publication Date Apr 11, 2017
Deposit Date Mar 23, 2017
Publicly Available Date Mar 29, 2024
Journal Chemistry of Materials
Print ISSN 0897-4756
Electronic ISSN 1520-5002
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 29
Issue 7
Pages 3020-3028
DOI https://doi.org/10.1021/acs.chemmater.6b05507

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Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Chemistry of Materials, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.chemmater.6b05507.





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