Understanding diffusion behavior of multiple Li and Na-ions on a β12-borophene electrode : a first-principles study

Fwalo, Chewe; Kochaev, A.; Mapasha, Refilwe Edwin

dc.contributor.author	Fwalo, Chewe
dc.contributor.author	Kochaev, A.
dc.contributor.author	Mapasha, Refilwe Edwin
dc.date.accessioned	2025-03-18T08:13:41Z
dc.date.available	2025-03-18T08:13:41Z
dc.date.issued	2025-05
dc.description	DATA AVAILABILITY : Data will be made available on request.	en_US
dc.description.abstract	Please read abstract in the article.	en_US
dc.description.department	Physics	en_US
dc.description.librarian	hj2024	en_US
dc.description.sdg	SDG-07:Affordable and clean energy	en_US
dc.description.sponsorship	The Department of Innovation and Research at the University of Pretoria, South Africa and the National Institute for Theoretical and Computational Sciences (NTheCS).	en_US
dc.description.uri	https://www.elsevier.com/locate/susc	en_US
dc.identifier.citation	Fwalo, C., Kochaev, A. & Mapasha, R.E. 2025, 'Understanding diffusion behavior of multiple Li and Na-ions on a β12-borophene electrode : a first-principles study', Surface Science, vol. 755, art. 122700, pp. 1-9, doi : 10.1016/j.susc.2025.122700.	en_US
dc.identifier.issn	0039-6028 (print)
dc.identifier.issn	1879-2758 (online)
dc.identifier.other	10.1016/j.susc.2025.122700
dc.identifier.uri	http://hdl.handle.net/2263/101543
dc.language.iso	en	en_US
dc.publisher	Elsevier	en_US
dc.rights	© 2025 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).	en_US
dc.subject	Density functional theory (DFT)	en_US
dc.subject	Ab initio molecular dynamics	en_US
dc.subject	Lithium batteries	en_US
dc.subject	Sodium-ion batteries	en_US
dc.subject	β12 borophene	en_US
dc.subject	Diffusion mechanisms	en_US
dc.subject	SDG-07: Affordable and clean energy	en_US
dc.title	Understanding diffusion behavior of multiple Li and Na-ions on a β12-borophene electrode : a first-principles study	en_US
dc.type	Article	en_US