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Ab initio investigation of ZnV2O4, ZnV2S4, and ZnV2Se4 as cathode materials for aqueous zinc-ion batteries
Universidade Federal do Pará, Brazil.
Uppsala University, Sweden.
Universidade Federal de Sergipe, Brazil.
Universidade de São Paulo, Brazil.
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2025 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 282, article id 120468Article in journal (Refereed) Published
Abstract [en]

Zinc-ion batteries (ZIBs) employing aqueous electrolytes have emerged as one of the most promising alternatives to lithium-ion batteries (LIBs). Nonetheless, the development of ZIBs is hindered by the scarcity of cathode materials with suitable electrochemical properties. In this work, we investigate the unique properties of zinc vanadate oxide (ZnV2O4, ZVO) and zinc vanadate sulfide (ZnV2S4, ZVS) compounds as cathode materials, focusing on their crystal structures, electrochemical performance, spectroscopic features and potential applications in ZIBs. Additionally, we investigate a new cathode material, zinc vanadate selenide (ZnV2Se4, ZVSe), constructed by replacing sulfur with selenium in the ZVS cubic structure. Our findings reveal that these compounds exhibit distinct electronic and electrochemical properties, although they have similar magnetic properties due to the fact that vanadium has the same oxidation state in all three compounds. On average, ZVS stands out as the most promising candidate for ZIBs cathodes, followed by ZVO. ZVSe, shows lower electrochemical performance and also has the obvious drawback of being more costly than the sulfur- and oxygen-based compounds. Our theoretical results align closely with available experimental data, both for electrochemical properties as well as x-ray and photoelectron spectroscopy, where a comparison can be made. 

Place, publisher, year, edition, pages
Elsevier, 2025. Vol. 282, article id 120468
Keywords [en]
Crystal structure, Electrolytes, II-VI semiconductors, Layered semiconductors, Lithium compounds, Nanocrystals, Photoelectron spectroscopy, Vanadate minerals, Vanadium pentoxide, Zinc oxide, Zinc Selenide, Zinc sulfide, Ab initio investigation, Cathodes material, Density-functional-theory, Electrochemical performance, Electrochemicals, Ion batteries, Property, Zinc ions, Zinc vanadates, Zinc-ion battery, Selenium compounds
National Category
Materials Chemistry Inorganic Chemistry Condensed Matter Physics
Research subject
Physics
Identifiers
URN: urn:nbn:se:kau:diva-102183DOI: 10.1016/j.actamat.2024.120468ISI: 001344055100001Scopus ID: 2-s2.0-85207011555OAI: oai:DiVA.org:kau-102183DiVA, id: diva2:1911170
Funder
EU, European Research Council, 854843-FASTCORRSwedish Research CouncilAvailable from: 2024-11-06 Created: 2024-11-06 Last updated: 2025-10-16Bibliographically approved

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Araujo, Moyses

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