Mapasha, Refilwe EdwinFwalo, CheweIgumbor, EmmanuelHasan, S.F.Hussain, T.2025-12-032025-09Mapasha, 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.2025.100918.2452-2627 (online)10.1016/j.flatc.2025.100918http://hdl.handle.net/2263/107063DATA AVAILABILITY : Data will be made available on request.Please read abstract in the article.en© 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.Density functional theory (DFT)Shuttle effectsPolyselenidesSingle-atom catalysts (SACs)Lithium‑selenium batteries (LiSeB)Boron monoxide monolayerBoron monoxide monolayerPostprint Article