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Direct observation of oxide ion dynamics in La2Mo2O9 on the nanosecond timescale.

Peet, J.R. and Fuller, C.A. and Frick, B. and Zbiri, M. and Piovano, A. and Johnson, M.R. and Radosavljevic Evans, I. (2017) 'Direct observation of oxide ion dynamics in La2Mo2O9 on the nanosecond timescale.', Chemistry of materials., 29 (7). pp. 3020-3028.

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.

Item Type:Article
Full text:(AM) Accepted Manuscript
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Status:Peer-reviewed
Publisher Web site:https://doi.org/10.1021/acs.chemmater.6b05507
Publisher 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.
Date accepted:16 March 2017
Date deposited:23 March 2017
Date of first online publication:24 March 2017
Date first made open access:24 March 2018

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