MXenes as promising catalysts for water dissociation

Two-dimensional few-layered transition-metal nitrides and carbides, called MXenes, have attracted a great interest given their large surface areas and their unique physicochemical properties. Motivated by the known reactivity of surfaces of bulk transition metal carbides on the mechanism behind the...

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Autores: Gouveia, José D., Morales García, Ángel, Viñes Solana, Francesc, Illas i Riera, Francesc, Gomes, José R. B.
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2019
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:2445/165755
Acceso en línea:https://hdl.handle.net/2445/165755
Access Level:acceso abierto
Palabra clave:Carburs
Catàlisi
Dissociació (Química)
Teoria del funcional de densitat
Metalls de transició
Carbides
Catalysis
Dissociation
Density functionals
Transition metals
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network_acronym_str ES
network_name_str España
repository_id_str
spelling MXenes as promising catalysts for water dissociationGouveia, José D.Morales García, ÁngelViñes Solana, FrancescIllas i Riera, FrancescGomes, José R. B.CarbursCatàlisiDissociació (Química)Teoria del funcional de densitatMetalls de transicióCarbidesCatalysisDissociationDensity functionalsTransition metalsTwo-dimensional few-layered transition-metal nitrides and carbides, called MXenes, have attracted a great interest given their large surface areas and their unique physicochemical properties. Motivated by the known reactivity of surfaces of bulk transition metal carbides on the mechanism behind the water-gas shift (WGS) reaction, density functional theory (DFT) calculations were employed to investigate the bonding of water and its dissociation on a set of eighteen M2X MXene (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W, while X = C or N) surfaces. Here it is shown that all the studied MXenes exothermically adsorb water, with adsorption energies ranging from -1.43 to -2.94 eV, and greatly facilitate its dissociation, with energy barriers below 0.44 eV. These results reinforce the role of MXenes in promoting water dissociation, effectively suggesting their potential as catalysts for industrially relevant processes such as the WGS reaction.Elsevier B.V.2020202120192020info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion23 p.application/pdfhttps://hdl.handle.net/2445/165755Articles 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/10.1016/j.apcatb.2019.118191Applied Catalysis B-Environmental, 2019, vol. 260, p. 118191https://doi.org/10.1016/j.apcatb.2019.118191info:eu-repo/grantAgreement/EC/H2020/730897cc-by-nc-nd (c) Elsevier B.V., 2019http://creativecommons.org/licenses/by-nc-nd/3.0/esinfo:eu-repo/semantics/openAccessoai:recercat.cat:2445/1657552026-05-29T05:05:01Z
dc.title.none.fl_str_mv MXenes as promising catalysts for water dissociation
title MXenes as promising catalysts for water dissociation
spellingShingle MXenes as promising catalysts for water dissociation
Gouveia, José D.
Carburs
Catàlisi
Dissociació (Química)
Teoria del funcional de densitat
Metalls de transició
Carbides
Catalysis
Dissociation
Density functionals
Transition metals
title_short MXenes as promising catalysts for water dissociation
title_full MXenes as promising catalysts for water dissociation
title_fullStr MXenes as promising catalysts for water dissociation
title_full_unstemmed MXenes as promising catalysts for water dissociation
title_sort MXenes as promising catalysts for water dissociation
dc.creator.none.fl_str_mv Gouveia, José D.
Morales García, Ángel
Viñes Solana, Francesc
Illas i Riera, Francesc
Gomes, José R. B.
author Gouveia, José D.
author_facet Gouveia, José D.
Morales García, Ángel
Viñes Solana, Francesc
Illas i Riera, Francesc
Gomes, José R. B.
author_role author
author2 Morales García, Ángel
Viñes Solana, Francesc
Illas i Riera, Francesc
Gomes, José R. B.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Carburs
Catàlisi
Dissociació (Química)
Teoria del funcional de densitat
Metalls de transició
Carbides
Catalysis
Dissociation
Density functionals
Transition metals
topic Carburs
Catàlisi
Dissociació (Química)
Teoria del funcional de densitat
Metalls de transició
Carbides
Catalysis
Dissociation
Density functionals
Transition metals
description Two-dimensional few-layered transition-metal nitrides and carbides, called MXenes, have attracted a great interest given their large surface areas and their unique physicochemical properties. Motivated by the known reactivity of surfaces of bulk transition metal carbides on the mechanism behind the water-gas shift (WGS) reaction, density functional theory (DFT) calculations were employed to investigate the bonding of water and its dissociation on a set of eighteen M2X MXene (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W, while X = C or N) surfaces. Here it is shown that all the studied MXenes exothermically adsorb water, with adsorption energies ranging from -1.43 to -2.94 eV, and greatly facilitate its dissociation, with energy barriers below 0.44 eV. These results reinforce the role of MXenes in promoting water dissociation, effectively suggesting their potential as catalysts for industrially relevant processes such as the WGS reaction.
publishDate 2019
dc.date.none.fl_str_mv 2019
2020
2020
2021
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/2445/165755
url https://hdl.handle.net/2445/165755
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/10.1016/j.apcatb.2019.118191
Applied Catalysis B-Environmental, 2019, vol. 260, p. 118191
https://doi.org/10.1016/j.apcatb.2019.118191
info:eu-repo/grantAgreement/EC/H2020/730897
dc.rights.none.fl_str_mv cc-by-nc-nd (c) Elsevier B.V., 2019
http://creativecommons.org/licenses/by-nc-nd/3.0/es
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by-nc-nd (c) Elsevier B.V., 2019
http://creativecommons.org/licenses/by-nc-nd/3.0/es
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 23 p.
application/pdf
dc.publisher.none.fl_str_mv Elsevier B.V.
publisher.none.fl_str_mv Elsevier B.V.
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 15.81155

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