First principles study of layered transition metal dichalcogenides for use as electrodes in Li-ion and Mg-ion batteries
dc.contributor.author | Price, CJ | |
dc.contributor.author | Baker, EAD | |
dc.contributor.author | Hepplestone, SP | |
dc.date.accessioned | 2024-04-10T14:17:44Z | |
dc.date.issued | 2023-05-18 | |
dc.date.updated | 2024-04-10T11:41:15Z | |
dc.description.abstract | We present a first principles investigation of lithium- and magnesium-intercalation into each of the layered transition metal dichalcogenides. Using a consistent and thorough methodology, we investigate 84 TMDC materials (transition metals, Group XIV, and S, Se, Te chalcogens) as potential electrode materials, evaluating their T and H phases. We show generally low volume expansions and provide direct estimates of the theoretical capacity based on thermodynamic arguments. We find that many offer capacities in excess of 200 mA h g−1 (400 mA h g−1) with Li (Mg) intercalation and show a range of voltage profiles. For both Li and Mg, we show that the Group VIII and IX are promising electrode materials, and in particular highlight ScS2 as a promising cathode material. We also show that sulfides are generally better for electrode materials. | en_GB |
dc.description.sponsorship | Engineering and Physical Sciences Research Council (EPSRC) | en_GB |
dc.format.extent | 12354-12372 | |
dc.identifier.citation | Vol. 11(23), pp. 12354-12372 | en_GB |
dc.identifier.doi | https://doi.org/10.1039/d3ta00940h | |
dc.identifier.grantnumber | EP/L015331/1 | en_GB |
dc.identifier.grantnumber | EP/L000202 | en_GB |
dc.identifier.grantnumber | EP/R029431 | en_GB |
dc.identifier.grantnumber | EP/X035859 | en_GB |
dc.identifier.grantnumber | EP/T022078/1 | en_GB |
dc.identifier.grantnumber | EP/S020357/1 | en_GB |
dc.identifier.uri | http://hdl.handle.net/10871/135718 | |
dc.identifier | ORCID: 0000-0002-1430-3294 (Price, Conor Jason) | |
dc.identifier | ORCID: 0000-0002-2528-1270 (Hepplestone, Steven Paul) | |
dc.language.iso | en | en_GB |
dc.publisher | Royal Society of Chemistry (RSC) | en_GB |
dc.rights | © The Royal Society of Chemistry 2023. Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. | en_GB |
dc.title | First principles study of layered transition metal dichalcogenides for use as electrodes in Li-ion and Mg-ion batteries | en_GB |
dc.type | Article | en_GB |
dc.date.available | 2024-04-10T14:17:44Z | |
dc.identifier.issn | 2050-7488 | |
dc.description | This is the final version. Available on open access from the Royal Society of Chemistry via the DOI in this record | en_GB |
dc.identifier.eissn | 2050-7496 | |
dc.identifier.journal | Journal of Materials Chemistry A | en_GB |
dc.rights.uri | https://creativecommons.org/licenses/by/3.0/ | en_GB |
dcterms.dateAccepted | 2023-05-15 | |
rioxxterms.version | VoR | en_GB |
rioxxterms.licenseref.startdate | 2023-05-18 | |
rioxxterms.type | Journal Article/Review | en_GB |
refterms.dateFCD | 2024-04-10T14:13:01Z | |
refterms.versionFCD | VoR | |
refterms.dateFOA | 2024-04-10T14:17:48Z | |
refterms.panel | B | en_GB |
refterms.dateFirstOnline | 2023 |
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Except where otherwise noted, this item's licence is described as © The Royal Society of Chemistry 2023. Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.