Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies

MXenes, a rather new family of 2D carbides and nitrides, have shown to be promising materials in many technological applications, particularly in electrocatalysis. The as-synthesized MXenes exhibit a variety of surface terminations involving mixtures of O, OH, H, or F surface groups. These terminati...

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Autores: López, Martí, Exner, Kai S., Viñes Solana, Francesc, Illas i Riera, Francesc
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2022
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/193575
Acceso en línea:https://hdl.handle.net/2445/193575
Access Level:acceso abierto
Palabra clave:Electrocatàlisi
Carburs
Nitrurs
Teoria del funcional de densitat
Electrocatalysis
Carbides
Nitrides
Density functionals
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spelling Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic StudiesLópez, MartíExner, Kai S.Viñes Solana, FrancescIllas i Riera, FrancescElectrocatàlisiCarbursNitrursTeoria del funcional de densitatElectrocatalysisCarbidesNitridesDensity functionalsMXenes, a rather new family of 2D carbides and nitrides, have shown to be promising materials in many technological applications, particularly in electrocatalysis. The as-synthesized MXenes exhibit a variety of surface terminations involving mixtures of O, OH, H, or F surface groups. These terminations play a crucial role in the electrocatalytic performance of these materials as these may change depending on the reaction conditions. The Pourbaix diagrams have long being used to provide the thermodynamically stable surface under certain conditions of pH and potential, U. However, experimental determination of Pourbaix diagrams may be quite challenging while first-principles studies, considering the most likely terminations, allow deriving reliable insights. Here, Pourbaix diagrams for a series of representative MXenes are provided; the Ti<sub>2</sub>C, Ti<sub>3</sub>C<sub>2</sub>, V<sub>2</sub>C, and Mo<sub>2</sub>C MXenes, with the novelty of considering single and several double mixed terminations. The possible implications of the obtained results are discussed, especially for a proper choice of models in theoretical electrocatalysis studies, including the water splitting related hydrogen evolution reaction (HER), or the oxygen reduction reaction (ORR), but also serving as a guide to any further computational studies and also to electrocatalytic experiments.Wiley-VCH2022info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://hdl.handle.net/2445/193575Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésReproducció del document publicat a: https://doi.org/10.1002/adts.202200217Advanced Theory And Simulations, 2022https://doi.org/10.1002/adts.202200217cc-by (c) López, Martí et al., 2022http://creativecommons.org/licenses/by/3.0/es/info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1935752026-05-27T06:46:51Z
dc.title.none.fl_str_mv Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies
title Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies
spellingShingle Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies
López, Martí
Electrocatàlisi
Carburs
Nitrurs
Teoria del funcional de densitat
Electrocatalysis
Carbides
Nitrides
Density functionals
title_short Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies
title_full Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies
title_fullStr Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies
title_full_unstemmed Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies
title_sort Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies
dc.creator.none.fl_str_mv López, Martí
Exner, Kai S.
Viñes Solana, Francesc
Illas i Riera, Francesc
author López, Martí
author_facet López, Martí
Exner, Kai S.
Viñes Solana, Francesc
Illas i Riera, Francesc
author_role author
author2 Exner, Kai S.
Viñes Solana, Francesc
Illas i Riera, Francesc
author2_role author
author
author
dc.subject.none.fl_str_mv Electrocatàlisi
Carburs
Nitrurs
Teoria del funcional de densitat
Electrocatalysis
Carbides
Nitrides
Density functionals
topic Electrocatàlisi
Carburs
Nitrurs
Teoria del funcional de densitat
Electrocatalysis
Carbides
Nitrides
Density functionals
description MXenes, a rather new family of 2D carbides and nitrides, have shown to be promising materials in many technological applications, particularly in electrocatalysis. The as-synthesized MXenes exhibit a variety of surface terminations involving mixtures of O, OH, H, or F surface groups. These terminations play a crucial role in the electrocatalytic performance of these materials as these may change depending on the reaction conditions. The Pourbaix diagrams have long being used to provide the thermodynamically stable surface under certain conditions of pH and potential, U. However, experimental determination of Pourbaix diagrams may be quite challenging while first-principles studies, considering the most likely terminations, allow deriving reliable insights. Here, Pourbaix diagrams for a series of representative MXenes are provided; the Ti<sub>2</sub>C, Ti<sub>3</sub>C<sub>2</sub>, V<sub>2</sub>C, and Mo<sub>2</sub>C MXenes, with the novelty of considering single and several double mixed terminations. The possible implications of the obtained results are discussed, especially for a proper choice of models in theoretical electrocatalysis studies, including the water splitting related hydrogen evolution reaction (HER), or the oxygen reduction reaction (ORR), but also serving as a guide to any further computational studies and also to electrocatalytic experiments.
publishDate 2022
dc.date.none.fl_str_mv 2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/193575
url https://hdl.handle.net/2445/193575
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/10.1002/adts.202200217
Advanced Theory And Simulations, 2022
https://doi.org/10.1002/adts.202200217
dc.rights.none.fl_str_mv cc-by (c) López, Martí et al., 2022
http://creativecommons.org/licenses/by/3.0/es/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by (c) López, Martí et al., 2022
http://creativecommons.org/licenses/by/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Wiley-VCH
publisher.none.fl_str_mv Wiley-VCH
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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