Exploring the photoactive properties of promising MXenes for water splitting

The photoactive properties and effectiveness of a selected group of ten terminated MXenes—Sc2CT2, Y2CT2 (T = Cl, Br, S, and Se), Y2CI2 and Zr2CO2—has been deeply studied by means of density functional theory (DFT). Here it is demonstrated that the studied MXenes exhibit robust energetic and dynamica...

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Autores: Ontiveros Cruz, Diego, Viñes Solana, Francesc, Sousa Romero, Carmen
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2024
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/225218
Acceso en línea:https://hdl.handle.net/2445/225218
Access Level:acceso abierto
Palabra clave:MXens
Teoria del funcional de densitat
Hidrogen
MXenes
Density functionals
Hydrogen
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spelling Exploring the photoactive properties of promising MXenes for water splittingOntiveros Cruz, DiegoViñes Solana, FrancescSousa Romero, CarmenMXensTeoria del funcional de densitatHidrogenMXenesDensity functionalsHydrogenThe photoactive properties and effectiveness of a selected group of ten terminated MXenes—Sc2CT2, Y2CT2 (T = Cl, Br, S, and Se), Y2CI2 and Zr2CO2—has been deeply studied by means of density functional theory (DFT). Here it is demonstrated that the studied MXenes exhibit robust energetic and dynamical stability, having all an indirect bandgap, while most of them with values within the visible spectrum, and also exhibiting suitable band alignment for the water splitting reaction. The charge density distribution of the valence band maximum (VBM) and conduction band minimum (CBM) is found to be separated across different layers with low overlaps, below 30%. Most MXenes present high charge carrier mobilities with favourable electron–hole disparities, with Sc2CBr2 also presenting directional charge carrier transport. Additionally, these materials show strong optical absorption (∼105 cm−1) in the visible spectrum, translating to promising solar-to-hydrogen (STH) efficiency theoretical limits, up to 23%. Overall, the combination of all these features positions MXenes among the optimal materials for efficient photocatalytic water splitting.Royal Society of Chemistry2026202620242026info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion15 p.application/pdfhttps://hdl.handle.net/2445/225218Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésReproducció del document publicat a: https://doi.org/10.1039/D4TA06852AJournal of Materials Chemistry A, 2024, vol. 13, p. 3302-3316https://doi.org/10.1039/D4TA06852Acc-by (c) Ontiveros, D. et al., 2024https://creativecommons.org/licenses/by/3.0/info:eu-repo/semantics/openAccessoai:recercat.cat:2445/2252182026-05-29T05:05:01Z
dc.title.none.fl_str_mv Exploring the photoactive properties of promising MXenes for water splitting
title Exploring the photoactive properties of promising MXenes for water splitting
spellingShingle Exploring the photoactive properties of promising MXenes for water splitting
Ontiveros Cruz, Diego
MXens
Teoria del funcional de densitat
Hidrogen
MXenes
Density functionals
Hydrogen
title_short Exploring the photoactive properties of promising MXenes for water splitting
title_full Exploring the photoactive properties of promising MXenes for water splitting
title_fullStr Exploring the photoactive properties of promising MXenes for water splitting
title_full_unstemmed Exploring the photoactive properties of promising MXenes for water splitting
title_sort Exploring the photoactive properties of promising MXenes for water splitting
dc.creator.none.fl_str_mv Ontiveros Cruz, Diego
Viñes Solana, Francesc
Sousa Romero, Carmen
author Ontiveros Cruz, Diego
author_facet Ontiveros Cruz, Diego
Viñes Solana, Francesc
Sousa Romero, Carmen
author_role author
author2 Viñes Solana, Francesc
Sousa Romero, Carmen
author2_role author
author
dc.subject.none.fl_str_mv MXens
Teoria del funcional de densitat
Hidrogen
MXenes
Density functionals
Hydrogen
topic MXens
Teoria del funcional de densitat
Hidrogen
MXenes
Density functionals
Hydrogen
description The photoactive properties and effectiveness of a selected group of ten terminated MXenes—Sc2CT2, Y2CT2 (T = Cl, Br, S, and Se), Y2CI2 and Zr2CO2—has been deeply studied by means of density functional theory (DFT). Here it is demonstrated that the studied MXenes exhibit robust energetic and dynamical stability, having all an indirect bandgap, while most of them with values within the visible spectrum, and also exhibiting suitable band alignment for the water splitting reaction. The charge density distribution of the valence band maximum (VBM) and conduction band minimum (CBM) is found to be separated across different layers with low overlaps, below 30%. Most MXenes present high charge carrier mobilities with favourable electron–hole disparities, with Sc2CBr2 also presenting directional charge carrier transport. Additionally, these materials show strong optical absorption (∼105 cm−1) in the visible spectrum, translating to promising solar-to-hydrogen (STH) efficiency theoretical limits, up to 23%. Overall, the combination of all these features positions MXenes among the optimal materials for efficient photocatalytic water splitting.
publishDate 2024
dc.date.none.fl_str_mv 2024
2026
2026
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/225218
url https://hdl.handle.net/2445/225218
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.1039/D4TA06852A
Journal of Materials Chemistry A, 2024, vol. 13, p. 3302-3316
https://doi.org/10.1039/D4TA06852A
dc.rights.none.fl_str_mv cc-by (c) Ontiveros, D. et al., 2024
https://creativecommons.org/licenses/by/3.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by (c) Ontiveros, D. et al., 2024
https://creativecommons.org/licenses/by/3.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 15 p.
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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