Eldfellite NaV(SO4)2 as a versatile cathode insertion host for Li-ion and Na-ion batteries

Singh, S and Singh, D and Ahuja, R and Fichtner, M and Barpanda, P (2022) Eldfellite NaV(SO4)2 as a versatile cathode insertion host for Li-ion and Na-ion batteries. In: Journal of Materials Chemistry A .

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Abstract

In search of high energy density cathode materials, the eldfellite mineral-type NaVIII(SO4)2 compound has been theoretically predicted to be a promising cathode insertion host for sodium-ion batteries. Synergizing computational and experimental investigations, the current work introduces NaVIII(SO4)2 as a novel versatile cathode for Li-ion and Na-ion batteries. Prepared by a low temperature sol-gel synthesis route, the eldfellite NaV(SO4)2 cathode exhibited an initial capacity approaching ∼79% (vs. Li+/Li) and ∼69% (vs. Na+/Na) of the theoretical capacity (1e− ≅ 101 mA h g−1) involving the V3+/V2+ redox potential centered at 2.57 V and 2.28 V, respectively. The bond valence site energy (BVSE) approach and DFT-based calculations were used to gain mechanistic insight into alkali ion migration and probe the redox center during (de)insertion of Li+/Na+ ions. Post-mortem and electrochemical titration tools revealed the occurrence of a single-phase (solid-solution) redox mechanism during reversible Li+/Na+ (de)insertion into NaVIII(SO4)2. With the multivalent vanadium redox center, eldfellite NaVIII(SO4)2 forms a new cathode insertion host for Li/Na-ion batteries with potential two-electron uptake. © 2022 The Royal Society of Chemistry.

Item Type:	Journal Article
Publication:	Journal of Materials Chemistry A
Publisher:	Royal Society of Chemistry
Additional Information:	The copyright for this article belongs to Royal Society of Chemistry.
Keywords:	Lithium-ion batteries; Metal ions; Redox reactions; Sodium compounds; Sodium-ion batteries; Sol-gels; Temperature, 'current; Cathodes material; Computational investigation; De-insertion; Experimental investigations; Higher energy density; Li +; Na-ion batteries; Redox centers; Sodium ion batteries, Cathodes
Department/Centre:	Division of Chemical Sciences > Materials Research Centre
Date Deposited:	03 Jan 2023 12:25
Last Modified:	03 Jan 2023 12:25
URI:	https://eprints.iisc.ac.in/id/eprint/78680

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