Abstract
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.
Original language | English |
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Article number | 233482 |
Number of pages | 11 |
Journal | Journal of Power Sources |
Volume | 581 |
DOIs | |
Publication status | Published - 2023 |
Bibliographical note
Green Open Access added to TU Delft Institutional Repository 'You share, we take care!' - Taverne project https://www.openaccess.nl/en/you-share-we-take-careOtherwise as indicated in the copyright section: the publisher is the copyright holder of this work and the author uses the Dutch legislation to make this work public.
Keywords
- 2D nanoporous graphyne-n
- Electrodes protection
- Li-metal battery