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First-principles study of the enhancement of electrochemical performance of a SnS2 monolayer for lithium/sodium-ion batteries via vacancy defects
Dissertation (MSc (Physics))--University of Pretoria, 2023.
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| Format: | Thesis |
| Language: | English |
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University of Pretoria
2023
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| _version_ | 1867613531367538688 |
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| access_status_str | Open Access |
| author2 | Mapasha, Refilwe Edwin |
| author_browse | Mapasha, Refilwe Edwin |
| author_facet | Mapasha, Refilwe Edwin |
| collection | Thesis |
| dc_rights_str_mv | © 2023 University of Pretoria. All rights reserved. The copyright in this work vests in the University of Pretoria. No part of this work may be reproduced or transmitted in any form or by any means, without the prior written permission of the University of Pretoria. |
| description | Dissertation (MSc (Physics))--University of Pretoria, 2023. |
| format | Thesis |
| id | oai:repository.up.ac.za:2263/91384 |
| institution | University of Pretoria (South Africa) |
| language | English |
| last_indexed | 2026-06-10T12:37:37.672Z |
| license_str | Other — see source repository |
| provenance_str_mv | Harvested via OAI-PMH from UPSpace — University of Pretoria Institutional Repository |
| publishDate | 2023 |
| publishDateRange | 2023 |
| publishDateSort | 2023 |
| publisher | University of Pretoria |
| publisherStr | University of Pretoria |
| record_format | dspace |
| source_str | UPSpace — University of Pretoria Institutional Repository |
| spelling | oai:repository.up.ac.za:2263/91384 First-principles study of the enhancement of electrochemical performance of a SnS2 monolayer for lithium/sodium-ion batteries via vacancy defects Mapasha, Refilwe Edwin bekeurca@gmail.com Bekeur, Craig Arthur Density functional theory Computational physics Solid state physics Anode material S-vacancy UCTD Dissertation (MSc (Physics))--University of Pretoria, 2023. 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 an 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 a S-vacancy for enhancement of electrochemical performance, using the density functional theory approach. Although all the adsorption sites are exothermic, it was established that Li/Na adatoms mostly prefer to bind strongly on a SnS2 monolayer with a S-vacancy but avoiding the S-vacancy site. It was established that avoiding the S-vacancy site along the path, an 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 a 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. Physics MSc (Physics) Unrestricted 2023-07-12T12:34:16Z 2023-07-12T12:34:16Z 2023 2023 Dissertation * S2023 http://hdl.handle.net/2263/91384 10.25403/UPresearchdata.23626647 en © 2023 University of Pretoria. All rights reserved. The copyright in this work vests in the University of Pretoria. No part of this work may be reproduced or transmitted in any form or by any means, without the prior written permission of the University of Pretoria. application/pdf University of Pretoria |
| spellingShingle | Density functional theory Computational physics Solid state physics Anode material S-vacancy UCTD First-principles study of the enhancement of electrochemical performance of a SnS2 monolayer for lithium/sodium-ion batteries via vacancy defects |
| title | First-principles study of the enhancement of electrochemical performance of a SnS2 monolayer for lithium/sodium-ion batteries via vacancy defects |
| title_full | First-principles study of the enhancement of electrochemical performance of a SnS2 monolayer for lithium/sodium-ion batteries via vacancy defects |
| title_fullStr | First-principles study of the enhancement of electrochemical performance of a SnS2 monolayer for lithium/sodium-ion batteries via vacancy defects |
| title_full_unstemmed | First-principles study of the enhancement of electrochemical performance of a SnS2 monolayer for lithium/sodium-ion batteries via vacancy defects |
| title_short | First-principles study of the enhancement of electrochemical performance of a SnS2 monolayer for lithium/sodium-ion batteries via vacancy defects |
| title_sort | first principles study of the enhancement of electrochemical performance of a sns2 monolayer for lithium sodium ion batteries via vacancy defects |
| topic | Density functional theory Computational physics Solid state physics Anode material S-vacancy UCTD |
| url | http://hdl.handle.net/2263/91384 |