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Article Dans Une Revue Journal of Power Sources Année : 2023

Graphyne-based membrane as a promising candidate for Li-Battery electrodes protection: Insight from atomistic simulations

Résumé

All-solid electrolytes could lead to a technological breakthrough in the performance of all-solid-state batteries when combined with a lithium-metal anode. However, the use of a lithium-metal anode presents several challenges, such as dendrite growth, interface electrochemical stability, formation and propagation of cracks, and delamination of the electrode/electrolyte interfaces. This work aims to explore the effectiveness of using newly synthesized 2D graphyne-based membranes (namely graphyne, graphdiyne, and graphtriyne) for electrode protection in a solid polymer electrolyte battery through first-principle calculations, nudged elastic band method, and classical molecular dynamics simulation. Specifically, we aim to investigate the effectiveness of these membranes in mitigating the aforementioned challenges. A high external electric field of up to 0.5 V/Å, 0.75 V/Å, and 1 V/Å was applied to accelerate the ions diffusion process. The adsorption energies, charge transfer, and in-plane/out-plane diffusion of single lithium on graphyne-based surfaces were investigated. Afterward, we calculated and compared the Li permeability, the electrolyte molecules’ rejection efficiency, and the intrinsic properties of graphyne-based nanoporous membranes. Our findings show that both graphyne and graphdiyne surfaces effectively permit Li intercalation while preventing other electrolyte molecules from reaching the electrodes.
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Dates et versions

hal-04189532 , version 1 (28-08-2023)

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Mohammed Lemaalem, Nabil Khossossi, Gaelle Bouder, Poulumi Dey, Philippe Carbonnière. Graphyne-based membrane as a promising candidate for Li-Battery electrodes protection: Insight from atomistic simulations. Journal of Power Sources, 2023, 581, pp.233482. ⟨10.1016/j.jpowsour.2023.233482⟩. ⟨hal-04189532⟩
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