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Understanding the electronic structure of Y2Ti2O5S2 for green hydrogen production: a hybrid-DFT and GW study

Katarina Brlec Orcid Logo, Chris Savory Orcid Logo, David O. Scanlon Orcid Logo

Journal of Materials Chemistry A, Volume: 11, Issue: 31, Pages: 16776 - 16787

Swansea University Author: Chris Savory Orcid Logo

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DOI (Published version): 10.1039/d3ta02801a

Published in: Journal of Materials Chemistry A
ISSN: 2050-7488 2050-7496
Published: Royal Society of Chemistry (RSC) 2023
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URI: https://cronfa.swan.ac.uk/Record/cronfa70860
first_indexed 2025-11-06T22:01:34Z
last_indexed 2026-01-09T05:31:30Z
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spelling 2026-01-08T15:00:23.0690677 v2 70860 2025-11-06 Understanding the electronic structure of Y2Ti2O5S2 for green hydrogen production: a hybrid-DFT and GW study 1951890f7d79de7d173a378c5dc17bca 0000-0002-9052-7484 Chris Savory Chris Savory true false 2025-11-06 EAAS Journal Article Journal of Materials Chemistry A 11 31 16776 16787 Royal Society of Chemistry (RSC) 2050-7488 2050-7496 20 7 2023 2023-07-20 10.1039/d3ta02801a COLLEGE NANME Engineering and Applied Sciences School COLLEGE CODE EAAS Swansea University Another institution paid the OA fee KB and DOS acknowledge support from the European Research Council, ERC (grant no. 758345). CNS is grateful to the Ramsay Memorial Fellowship Trust and the Department of Chemistry at UCL for the funding of a Ramsay Fellowship. We are grateful to the UK Materials and Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (EP/P020194/1 and EP/T022213/1) and to UCL for the provision of the Kathleen (Kathleen@UCL) supercomputer. DOS acknowledges support from the EPSRC(EP/N01572X/1). DOS acknowledges membership of the Materials Design Network. Via our membership of the UK HEC Materials Chemistry Consortium, which is funded by the UK Engineering and Physical Sciences Research Council (EP/R029431), this work used the ARCHER2 UK National Supercomputing Service (http://www.archer2.ac.uk). 2026-01-08T15:00:23.0690677 2025-11-06T16:50:50.3659720 Faculty of Science and Engineering School of Engineering and Applied Sciences - Chemistry Katarina Brlec 0000-0003-1485-1888 1 Chris Savory 0000-0002-9052-7484 2 David O. Scanlon 0000-0001-9174-8601 3 70860__35929__2877e47e0c83418296275a5b7e2a4985.pdf 70860.VoR.pdf 2026-01-08T14:57:10.9328888 Output 1981502 application/pdf Version of Record true This article is licensed under the terms of a Creative Commons Attribution 3.0 Unported Licence. true eng http://creativecommons.org/licenses/by/3.0/
title Understanding the electronic structure of Y2Ti2O5S2 for green hydrogen production: a hybrid-DFT and GW study
spellingShingle Understanding the electronic structure of Y2Ti2O5S2 for green hydrogen production: a hybrid-DFT and GW study
Chris Savory
title_short Understanding the electronic structure of Y2Ti2O5S2 for green hydrogen production: a hybrid-DFT and GW study
title_full Understanding the electronic structure of Y2Ti2O5S2 for green hydrogen production: a hybrid-DFT and GW study
title_fullStr Understanding the electronic structure of Y2Ti2O5S2 for green hydrogen production: a hybrid-DFT and GW study
title_full_unstemmed Understanding the electronic structure of Y2Ti2O5S2 for green hydrogen production: a hybrid-DFT and GW study
title_sort Understanding the electronic structure of Y2Ti2O5S2 for green hydrogen production: a hybrid-DFT and GW study
author_id_str_mv 1951890f7d79de7d173a378c5dc17bca
author_id_fullname_str_mv 1951890f7d79de7d173a378c5dc17bca_***_Chris Savory
author Chris Savory
author2 Katarina Brlec
Chris Savory
David O. Scanlon
format Journal article
container_title Journal of Materials Chemistry A
container_volume 11
container_issue 31
container_start_page 16776
publishDate 2023
institution Swansea University
issn 2050-7488
2050-7496
doi_str_mv 10.1039/d3ta02801a
publisher Royal Society of Chemistry (RSC)
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Engineering and Applied Sciences - Chemistry{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Engineering and Applied Sciences - Chemistry
document_store_str 1
active_str 0
published_date 2023-07-20T05:33:48Z
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