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Multi-Ion Conduction in Li3OCl Glass Electrolytes

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Citation

Heenen, H. H., Voss, J., Scheurer, C., Reuter, K., & Luntz, A. C. (2019). Multi-Ion Conduction in Li3OCl Glass Electrolytes. The Journal of Physical Chemistry Letters, 10(9), 2264-2269. doi:10.1021/acs.jpclett.9b00500.


Cite as: https://hdl.handle.net/21.11116/0000-000A-77EA-9
Abstract
Antiperovskite glasses such as Li3OCl and doped analogues have been proposed as excellent electrolytes for all-solid-state Li ion batteries (ASSB). Incorporating these electrolytes in ASSBs results in puzzling properties. This Letter describes a theoretical Li3OCl glass created by conventional melt–quench procedures. The ion conductivities are calculated using molecular dynamics based on a polarizable force field that is fitted to an extensive set of density functional theory-based energies, forces, and stresses for a wide range of nonequilibrium structures encompassing crystal, glass, and melt. We find high Li+ ion conductivity in good agreement with experiments. However, we also find that the Cl ion is mobile as well so that the Li3OCl glass is not a single-ion conductor, with a transference number t+ ≈ 0.84. This has important implications for its use as an electrolyte for all-solid-state batteries because the Cl could react irreversibly with the electrodes and/or produce glass decomposition during discharge–charge.