Thanks to the modelling expertise at CIC, Li metal protective layers could be investigated for use in sulfide-electrolyte based cells. AIMD simulations on a range of different model systems revealed promising coating layers for Li-metal anodes. Materials, reducing the degradation processes at the Li|electrolyte interface, though, at the same time exhibiting high enough ionic conductivity to sustain higher C-rates, were proposed.

The findings are reported in SUBLIME’s first open access publication Molecular-Level Insight into the Interfacial Reactivity and Ionic Conductivity of a Li-Argyrodite Li6PS5Cl Solid Electrolyte at Bare and Coated Li-Metal Anodes.
This paper focuses on a better understanding of interfacial phenomena between sulfide-electrolytes and Li-metal anodes. First-principles molecular dynamics simulations were used for tackling open questions head-on and examining key interfacial properties of Li-argyrodite Li₆PS₅Cl electrolyte at bare and coated Li-metal anodes.