Help Privacy Policy Disclaimer
  Advanced SearchBrowse




Journal Article

Multi-Ion Conduction in Li3OCl Glass Electrolytes

There are no MPG-Authors in the publication available
External Resource
No external resources are shared
Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available

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
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.