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Computational studies of doped tin disulphide monolayer for photoelectrochemical water splitting
Dissertation (MSc (Physics))--University of Pretoria, 2023.
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| Format: | Thesis |
| Language: | English |
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University of Pretoria
2024
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| _version_ | 1867613505262190592 |
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| access_status_str | Open Access |
| author2 | Mapasha, Refilwe Edwin
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| author_browse | Mapasha, Refilwe Edwin
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| author_facet | Mapasha, Refilwe Edwin
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| 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:2263/94476 |
| institution | University of Pretoria (South Africa) |
| language | English |
| last_indexed | 2026-06-10T12:37:12.912Z |
| license_str | Other — see source repository |
| provenance_str_mv | Harvested via OAI-PMH from UPSpace — University of Pretoria Institutional Repository |
| publishDate | 2024 |
| publishDateRange | 2024 |
| publishDateSort | 2024 |
| 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:2263/94476 Computational studies of doped tin disulphide monolayer for photoelectrochemical water splitting Mapasha, Refilwe Edwin onkegqiba@yahoo.com Diale, Mmantsae Gqiba, Onke Lwazi UCTD Water splitting Hydrogen fuel Photocatalyst 2D semiconductor Tin disulphide Renewable energy Sustainable Development Goals (SDGs) SDG-07: Affordable and clean energy Natural and agricultural sciences theses SDG-07 SDG-11: Sustainable cities and communities Natural and agricultural sciences theses SDG-11 SDG-13: Climate action Natural and agricultural sciences theses SDG-13 Dissertation (MSc (Physics))--University of Pretoria, 2023. In this ab initio study, density functional theory, including a Hubbard U correction term (DFT+U), calculations were performed to investigate the photoelectrochemical (PEC) water splitting possibility of SnS2 monolayer. Initially, the thermodynamic stability and photocatalytic (PC) properties of pristine SnS2 were studied and it was found that it suffers poor electrical conductivity and the bottom of conduction band minimum (CBM) is below the reduction potential of H^(+/) H_2 level, limiting the PC performance. To improve performance for PEC water splitting, various doping strategies were performed on a large 5×5 SnS2 supercell. These doping strategies are: C adsorbed onto an interstitial position, C adsorbed on a S atom, C adsorbed on a Sn atom, C substituting a S atom and C substituting a Sn atom. Department of Physics (University of Pretoria) National Research Foundation (NRF) Physics MSc (Physics) Unrestricted Faculty of Natural and Agricultural Sciences 2024-02-12T09:20:38Z 2024-02-12T09:20:38Z 2024-04-24 2023-05-25 Dissertation * A2024 http://hdl.handle.net/2263/94476 10.25403/UPresearchdata.25020269 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 | UCTD Water splitting Hydrogen fuel Photocatalyst 2D semiconductor Tin disulphide Renewable energy Sustainable Development Goals (SDGs) SDG-07: Affordable and clean energy Natural and agricultural sciences theses SDG-07 SDG-11: Sustainable cities and communities Natural and agricultural sciences theses SDG-11 SDG-13: Climate action Natural and agricultural sciences theses SDG-13 Computational studies of doped tin disulphide monolayer for photoelectrochemical water splitting |
| title | Computational studies of doped tin disulphide monolayer for photoelectrochemical water splitting |
| title_full | Computational studies of doped tin disulphide monolayer for photoelectrochemical water splitting |
| title_fullStr | Computational studies of doped tin disulphide monolayer for photoelectrochemical water splitting |
| title_full_unstemmed | Computational studies of doped tin disulphide monolayer for photoelectrochemical water splitting |
| title_short | Computational studies of doped tin disulphide monolayer for photoelectrochemical water splitting |
| title_sort | computational studies of doped tin disulphide monolayer for photoelectrochemical water splitting |
| topic | UCTD Water splitting Hydrogen fuel Photocatalyst 2D semiconductor Tin disulphide Renewable energy Sustainable Development Goals (SDGs) SDG-07: Affordable and clean energy Natural and agricultural sciences theses SDG-07 SDG-11: Sustainable cities and communities Natural and agricultural sciences theses SDG-11 SDG-13: Climate action Natural and agricultural sciences theses SDG-13 |
| url | http://hdl.handle.net/2263/94476 |