Stability and Formation of the Li3PS4/Li, Li3PS4/Li2S, and Li2S/Li Interfaces: A Theoretical Study
Articolo
Data di Pubblicazione:
2023
Abstract:
Solid electrolytes have shown superior behavior and many advantages over liquid electrolytes, including simplicity in battery design. However, some chemical and structural instability problems arise when solid electrolytes form a direct interface with the negative Li-metal electrode. In particular, it was recognized that the interface between the beta-Li3PS4 crystal and lithium anode is quite unstable and tends to promote structural defects that inhibit the correct functioning of the device. As a possible way out of this problem, we propose a material, Li2S, as a passivating coating for the Li/beta-Li3PS4 interface. We investigated the mutual affinity between Li/Li2S and Li2S/beta-Li3PS4 interfaces by DFT methods and investigated the structural stability through the adhesion energy and mechanical stress. Furthermore, a topological analysis of the electron density identified preferential paths for the migration of Li ions.
Tipologia CRIS:
03A-Articolo su Rivista
Elenco autori:
Marana, Naiara Leticia; Casassa, Silvia; Sgroi, Mauro Francesco; Maschio, Lorenzo; Silveri, Fabrizio; D’Amore, Maddalena; Ferrari, Anna Maria
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