The development of high-performance Lithium-metal batteries has long been at the forefront of energy technologies. The electrolyte is often the limiting factor directly affecting the performance and safety of the battery. Among the different electrolytes, polyvinylidene fluoride (PVDF)-based systems have attracted increasing attention due to their promising ionic conductivity and stability at the anodic interface. However, despite the high polymer permittivity (ε′ ≈ 10–11) which should allow efficient salt dissociation, there is growing evidence that the ionic transport requires the presence of a non-negligible amount of residual solvent. In this context, we have investigated the role of DMF in the solvation and diffusion of Li+ via ab-initio computational methods.

Ceribelli, N., DI LIBERTO, G., Giordano, L. (2024). Elucidating the Li-ion solvation structure in quasi-solid electrolytes by first principles calculations. Intervento presentato a: Twins in Catalysis: Merging Theory and Experiment, Barcelona, Spain.

Elucidating the Li-ion solvation structure in quasi-solid electrolytes by first principles calculations

Nicole Ceribelli
Primo
;
Giovanni Di Liberto;Livia Giordano
2024

Abstract

The development of high-performance Lithium-metal batteries has long been at the forefront of energy technologies. The electrolyte is often the limiting factor directly affecting the performance and safety of the battery. Among the different electrolytes, polyvinylidene fluoride (PVDF)-based systems have attracted increasing attention due to their promising ionic conductivity and stability at the anodic interface. However, despite the high polymer permittivity (ε′ ≈ 10–11) which should allow efficient salt dissociation, there is growing evidence that the ionic transport requires the presence of a non-negligible amount of residual solvent. In this context, we have investigated the role of DMF in the solvation and diffusion of Li+ via ab-initio computational methods.
poster
DFT, Ab-initio molecular dynamics, Li solvation structure, Li-metal batteries
English
Twins in Catalysis: Merging Theory and Experiment
2024
2024
none
Ceribelli, N., DI LIBERTO, G., Giordano, L. (2024). Elucidating the Li-ion solvation structure in quasi-solid electrolytes by first principles calculations. Intervento presentato a: Twins in Catalysis: Merging Theory and Experiment, Barcelona, Spain.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/531203
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