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

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Katarina Brlec

, Chris Savory

, David O. Scanlon

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

Swansea University Author: Chris Savory

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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
Online Access:	Check full text
URI:	https://cronfa.swan.ac.uk/Record/cronfa70860

College:	Faculty of Science and Engineering
Funders:	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).
Issue:	31
Start Page:	16776
End Page:	16787