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dc.contributor.author | Bekeur, Craig Arthur![]() |
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dc.contributor.author | Mapasha, Refilwe Edwin![]() |
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dc.date.accessioned | 2024-08-13T12:45:57Z | |
dc.date.available | 2024-08-13T12:45:57Z | |
dc.date.issued | 2023-09 | |
dc.description | DATA AVAILABILITY : The datasets generated during and/or analysed during the current study are available from the corresponding author on reasonable request. | en_US |
dc.description.abstract | Various transition metal dichalcogenides materials have been investigated from bulk to monolayer phases for different advanced technological applications. Tin disulfide monolayer offers advantages as an anode material for Li/Na-ion batteries, although it cannot be considered ideal for direct exploitation. We systematically performed a comparative study of the adsorption and diffusion behaviour of Li/Na on a pristine SnS2 monolayer and on a SnS2 monolayer with S-vacancy for enhancement of electrochemical performance, using density functional theory approach. Although all the adsorption sites are exothermic, it was established that Li/Na adatoms mostly prefer to bind strongly on SnS2 monolayer with S-vacancy but avoiding the S-vacancy site. It was established that avoiding the S-vacancy site along the path, excellent diffusion barriers of 0.19 eV for Li and 0.13 eV for Na were achieved, suggesting possible ultrafast charge/discharge rate. Due to reduced molar mass, the SnS2 monolayer with S-vacancy has a slightly higher storage capacity than its pristine counterparts for both Li and Na adatoms. The obtained open circuit voltage values are within the range of 0.25–3.00 V assuring that the formation of dendrites can surely be averted for the envisaged battery operation. Understanding the effects of an S-vacancy on the electrochemical properties of Li/Na on the SnS2 monolayer allows us to consider possible improvements to energy storage devices that can be applied as a result of improved anode material. | en_US |
dc.description.department | Physics | en_US |
dc.description.librarian | am2024 | en_US |
dc.description.sdg | SDG-09: Industry, innovation and infrastructure | en_US |
dc.description.sponsorship | The University of Pretoria and the National Institute for Theoretical and Computational Sciences (NITheCS). Open access funding provided by University of Pretoria. | en_US |
dc.description.uri | https://link.springer.com/journal/10008 | en_US |
dc.identifier.citation | Bekeur, C.A. & Mapasha, R.E. 2023, 'Enhancement of electrochemical performance of monolayer SnS2 for Li/Na-ion batteries through a sulphur vacancy', Journal of Solid State Electrochemistry, vol. 27, pp. 2445-2456. https://DOI.org/10.1007/s10008-023-05518-6. | en_US |
dc.identifier.issn | 1432-8488 (print) | |
dc.identifier.issn | 1433-0768 (online) | |
dc.identifier.other | 10.1007/s10008-023-05518-6 | |
dc.identifier.uri | http://hdl.handle.net/2263/97609 | |
dc.language.iso | en | en_US |
dc.publisher | Springer | en_US |
dc.rights | © The Author(s) 2023. Open Access. This article is licensed under a Creative Commons Attribution 4.0 International License. | en_US |
dc.subject | Tin disulfide monolayer | en_US |
dc.subject | S-vacancy | en_US |
dc.subject | Li/Na adatoms | en_US |
dc.subject | Anode material | en_US |
dc.subject | Electrochemical properties | en_US |
dc.subject | Density functional theory (DFT) | en_US |
dc.subject | SDG-09: Industry, innovation and infrastructure | en_US |
dc.title | Enhancement of electrochemical performance of monolayer SnS2 for Li/Na-ion batteries through a sulphur vacancy : a DFT study | en_US |
dc.type | Article | en_US |