Cation-Specific interfacial behavior in organic electrolytes for enhanced energy storage

Energy storage systems such as electrical double-layer capacitors have achieved significant attention due to their high power density and cyclability, attained through charge accumulation at the electrode interfaces. Organic electrolytes are widely investigated for energy storage applications owing...

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Veröffentlicht in:Electrochimica acta 2024-12, Vol.508, p.145229, Article 145229
Hauptverfasser: Faraezi, Sharifa, Sharmin, Farhana, Barua, Anggon, Hasan, A M Mahmudul, Ferdaus, Tasnim, Khan, Md Sharif
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Sprache:eng
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Zusammenfassung:Energy storage systems such as electrical double-layer capacitors have achieved significant attention due to their high power density and cyclability, attained through charge accumulation at the electrode interfaces. Organic electrolytes are widely investigated for energy storage applications owing to their broad potential windows and high specific energy. In this study, we employed constant potential molecular dynamics simulations at various applied potential differences from 0.0 V to 4.0 V to investigate the interfacial structure between organic electrolytes and graphene electrodes. The electrolytes consisted of propylene carbonate (PC) as the solvent, various cations (Li+, Na+, and K+), and bis(trifluoromethanesulfonyl)imide (TFSI−) as the anion. We observed significant structural reorientation of the PC solvent near the electrode surface under high applied potentials, which altered the K+ layer position near the cathode surface and influenced the capacitive behavior of the system. Additionally, K+ ions exhibited a high desolvation rate, lower ion pair interactions, and faster diffusion capabilities compared to Li+ and Na+ ions. These insights are crucial for advancing the understanding and development of organic electrolyte-based metal ion energy storage systems. [Display omitted]
ISSN:0013-4686
DOI:10.1016/j.electacta.2024.145229