Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions

The discovery of novel materials for catalytic purposes that are highly stable is one of the main challenges nowadays for reducing our dependence on fossil fuels. Here, low-dimensional PbTiO<sub>3</sub> is introduced as an electrocatalyst using first-principles calculations. Density-func...

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Autores: Ouahrani, Tarik, Boufatah, Reda M., Bendaoudi, Loubna, Bedrane, Zeyneb, Morales García, Ángel, Errandonea, Daniel
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2023
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:2445/206827
Acceso en línea:https://hdl.handle.net/2445/206827
Access Level:acceso abierto
Palabra clave:Teoria del funcional de densitat
Electrocatàlisi
Hidrogen
Density functionals
Electrocatalysis
Hydrogen
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spelling Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactionsOuahrani, TarikBoufatah, Reda M.Bendaoudi, LoubnaBedrane, ZeynebMorales García, ÁngelErrandonea, DanielTeoria del funcional de densitatElectrocatàlisiHidrogenDensity functionalsElectrocatalysisHydrogenThe discovery of novel materials for catalytic purposes that are highly stable is one of the main challenges nowadays for reducing our dependence on fossil fuels. Here, low-dimensional PbTiO<sub>3</sub> is introduced as an electrocatalyst using first-principles calculations. Density-functional theory calculations indicate that 2D-PbTiO<sub>3</sub> is dynamically and thermodynamically stable. Our results show that a single oxygen defect vacancy in 2D-PbTiO<sub>3</sub> can play a key role in enhancing the hydrogen evolution reaction (HER), together with the Ti atoms. Our study concludes that the Volmer–Heyrovsky mechanism is a more favorable route to achieve HER than the Volmer–Tafel mechanism, including solvation and vacuum conditions.Royal Society of Chemistry2024202420232024info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion11 p.application/pdfhttps://hdl.handle.net/2445/206827Articles 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)InglésVersió postprint del document publicat a: https://doi.org/10.1039/D3CP04241CPhysical Chemistry Chemical Physics, 2023, vol. 25, p. 27457-27467https://doi.org/10.1039/D3CP04241C(c) Ouahrani, T. et al., 2023info:eu-repo/semantics/openAccessoai:recercat.cat:2445/2068272026-05-29T05:05:01Z
dc.title.none.fl_str_mv Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions
title Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions
spellingShingle Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions
Ouahrani, Tarik
Teoria del funcional de densitat
Electrocatàlisi
Hidrogen
Density functionals
Electrocatalysis
Hydrogen
title_short Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions
title_full Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions
title_fullStr Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions
title_full_unstemmed Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions
title_sort Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions
dc.creator.none.fl_str_mv Ouahrani, Tarik
Boufatah, Reda M.
Bendaoudi, Loubna
Bedrane, Zeyneb
Morales García, Ángel
Errandonea, Daniel
author Ouahrani, Tarik
author_facet Ouahrani, Tarik
Boufatah, Reda M.
Bendaoudi, Loubna
Bedrane, Zeyneb
Morales García, Ángel
Errandonea, Daniel
author_role author
author2 Boufatah, Reda M.
Bendaoudi, Loubna
Bedrane, Zeyneb
Morales García, Ángel
Errandonea, Daniel
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Teoria del funcional de densitat
Electrocatàlisi
Hidrogen
Density functionals
Electrocatalysis
Hydrogen
topic Teoria del funcional de densitat
Electrocatàlisi
Hidrogen
Density functionals
Electrocatalysis
Hydrogen
description The discovery of novel materials for catalytic purposes that are highly stable is one of the main challenges nowadays for reducing our dependence on fossil fuels. Here, low-dimensional PbTiO<sub>3</sub> is introduced as an electrocatalyst using first-principles calculations. Density-functional theory calculations indicate that 2D-PbTiO<sub>3</sub> is dynamically and thermodynamically stable. Our results show that a single oxygen defect vacancy in 2D-PbTiO<sub>3</sub> can play a key role in enhancing the hydrogen evolution reaction (HER), together with the Ti atoms. Our study concludes that the Volmer–Heyrovsky mechanism is a more favorable route to achieve HER than the Volmer–Tafel mechanism, including solvation and vacuum conditions.
publishDate 2023
dc.date.none.fl_str_mv 2023
2024
2024
2024
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/2445/206827
url https://hdl.handle.net/2445/206827
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1039/D3CP04241C
Physical Chemistry Chemical Physics, 2023, vol. 25, p. 27457-27467
https://doi.org/10.1039/D3CP04241C
dc.rights.none.fl_str_mv (c) Ouahrani, T. et al., 2023
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) Ouahrani, T. et al., 2023
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 11 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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