Multi-ion Conduction in LiOCl Glass Electrolytes.

J Phys Chem Lett

SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory , 2575 Sand Hill Road , Menlo Park , California 94025 , United States.

Published: May 2019

Antiperovskite glasses such as LiOCl 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 LiOCl 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 LiOCl 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.

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.jpclett.9b00500DOI Listing

Publication Analysis

Top Keywords

liocl glass
12
glass
5
multi-ion conduction
4
liocl
4
conduction liocl
4
glass electrolytes
4
electrolytes antiperovskite
4
antiperovskite glasses
4
glasses liocl
4
liocl doped
4

Similar Publications

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!