First-principles study on the role of Ti, V, and Sc catalysts in enhancing the catalytic effects of boron oxide monolayer for efficient Lithium-selenium batteries

dc.contributor.authorMapasha, Refilwe Edwin
dc.contributor.authorFwalo, Chewe
dc.contributor.authorIgumbor, Emmanuel
dc.contributor.authorHasan, S.F.
dc.contributor.authorHussain, T.
dc.date.accessioned2025-12-03T06:39:33Z
dc.date.issued2025-09
dc.descriptionDATA AVAILABILITY : Data will be made available on request.
dc.description.abstractPlease read abstract in the article.
dc.description.departmentPhysics
dc.description.embargo2026-07-31
dc.description.librarianhj2025
dc.description.sdgSDG-07: Affordable and clean energy
dc.description.sponsorshipThe University of Pretoria, Department of Innovation and Research and the National Institute for Theoretical and Computational Sciences.
dc.description.urihttps://www.sciencedirect.com/journal/flatchem
dc.identifier.citationMapasha, R.E., Fwalo, C., Igumbor, E. et al. 2025, 'First-principles study on the role of Ti, V, and Sc catalysts in enhancing the catalytic effects of boron oxide monolayer for efficient Lithium-selenium batteries', FlatChem, vol. 53, art. 100918, doi : 10.1016/j.flatc.2025.100918.
dc.identifier.issn2452-2627 (online)
dc.identifier.other10.1016/j.flatc.2025.100918
dc.identifier.urihttp://hdl.handle.net/2263/107063
dc.language.isoen
dc.publisherElsevier
dc.rights© 2025 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.Notice : this is the author’s version of a work that was accepted for publication in FlatChem. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. A definitive version was subsequently published in FlatChem, vol. 53, art. 100918, doi : 10.1016/j.flatc.2025.100918.
dc.subjectDensity functional theory (DFT)
dc.subjectShuttle effects
dc.subjectPolyselenides
dc.subjectSingle-atom catalysts (SACs)
dc.subjectLithium‑selenium batteries (LiSeB)
dc.subjectBoron monoxide monolayer
dc.subjectBoron monoxide monolayer
dc.titleFirst-principles study on the role of Ti, V, and Sc catalysts in enhancing the catalytic effects of boron oxide monolayer for efficient Lithium-selenium batteries
dc.typePostprint Article

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