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

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Abstract

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.

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

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Publication details

The article was received on 15 Mar 2018, accepted on 30 Jul 2018 and first published on 30 Jul 2018


Article type: Paper
DOI: 10.1039/C8EE00779A
Citation: Energy Environ. Sci., 2018, Advance Article
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    Elucidating lithium-ion and proton dynamics in anti-perovskite solid electrolytes

    J. A. Dawson, T. S. Attari, H. Chen, S. P. Emge, K. E. Johnston and M. S. Islam, Energy Environ. Sci., 2018, Advance Article , DOI: 10.1039/C8EE00779A

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