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Elucidating lithium-ion and proton dynamics in anti-perovskite solid electrolytes

Lookup NU author(s): Dr James DawsonORCiD



This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).


© 2018 The Royal Society of Chemistry.All-solid-state Li-ion batteries are currently attracting considerable research attention as they present a viable opportunity for increased energy density and safety when compared to conventional liquid electrolyte-based devices. The Li-rich anti-perovskite Li3-xOHxCl has generated recent interest as a potential solid electrolyte material, but its lithium and proton transport capabilities as a function of composition are not fully characterised. In this work, we apply a combination of ab initio molecular dynamics and 1H, 2H and 7Li solid-state NMR spectroscopy to study the mobility of lithium ions and protons in Li3-xOHxCl. Our calculations predict a strongly exothermic hydration enthalpy for Li3OCl, which explains the ease with which this material absorbs moisture and the difficulty in synthesising moisture-free samples. We show that the activation energy for Li-ion conduction increases with increasing proton content. The atomistic simulations indicate fast Li-ion diffusion but rule out the contribution of long-range proton diffusion. These findings are supported by variable-temperature solid-state NMR experiments, which indicate localised proton motion and long-range Li-ion mobility that are intimately connected. Our findings confirm that Li3-xOHxCl is a promising solid electrolyte material for all-solid-state Li-ion batteries.

Publication metadata

Author(s): Dawson JA, Attari TS, Chen H, Emge SP, Johnston KE, Islam MS

Publication type: Article

Publication status: Published

Journal: Energy and Environmental Science

Year: 2018

Volume: 11

Issue: 10

Pages: 2993-3002

Print publication date: 01/10/2018

Online publication date: 30/07/2018

Acceptance date: 30/07/2018

Date deposited: 15/01/2020

ISSN (print): 1754-5692

ISSN (electronic): 1754-5706

Publisher: Royal Society of Chemistry


DOI: 10.1039/c8ee00779a


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