Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity

MXenes are two-dimensional nanomaterials isolated from MAX phases by selective extraction of the A component-a p-block element. The MAX exfoliation energy, Eexf, is considered a chemical descriptor of the MXene synthesizability. Here, we show, by density functional theory (DFT) estimations of Eexf v...

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Autores: Dolz Garcia, Daniel, Morales García, Ángel, Viñes Solana, Francesc, Illas i Riera, Francesc
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2021
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:2445/176129
Acceso en línea:https://hdl.handle.net/2445/176129
Access Level:acceso abierto
Palabra clave:Materials nanoestructurats
Teoria del funcional de densitat
Nanostructured materials
Density functionals
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spelling Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical ActivityDolz Garcia, DanielMorales García, ÁngelViñes Solana, FrancescIllas i Riera, FrancescMaterials nanoestructuratsTeoria del funcional de densitatNanostructured materialsDensity functionalsMXenes are two-dimensional nanomaterials isolated from MAX phases by selective extraction of the A component-a p-block element. The MAX exfoliation energy, Eexf, is considered a chemical descriptor of the MXene synthesizability. Here, we show, by density functional theory (DFT) estimations of Eexf values for 486 different MAX phases, that Eexf decreases (i) when MAX is a nitride, (ii) when going along a metal M component d series, (iii) when going down a p-block A element group, and (iv) when having thicker MXenes. Furthermore, Eexf is found to bias, even to govern, the surface chemical activity, evaluated here on the CO2 adsorption strength, so that more unstable MXenes, displaying larger Eexf values, display a stronger attachment of species upon.MDPI2021202120212021info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersion12 p.application/pdfhttps://hdl.handle.net/2445/176129Articles 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/10.3390/nano11010127Nanomaterials, 2021, vol. 11, num. 1, p. 127https://doi.org/10.3390/nano11010127cc-by (c) Dolz Garcia, Daniel et al., 2021http://creativecommons.org/licenses/by/3.0/esinfo:eu-repo/semantics/openAccessoai:recercat.cat:2445/1761292026-05-29T05:05:01Z
dc.title.none.fl_str_mv Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity
title Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity
spellingShingle Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity
Dolz Garcia, Daniel
Materials nanoestructurats
Teoria del funcional de densitat
Nanostructured materials
Density functionals
title_short Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity
title_full Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity
title_fullStr Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity
title_full_unstemmed Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity
title_sort Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity
dc.creator.none.fl_str_mv Dolz Garcia, Daniel
Morales García, Ángel
Viñes Solana, Francesc
Illas i Riera, Francesc
author Dolz Garcia, Daniel
author_facet Dolz Garcia, Daniel
Morales García, Ángel
Viñes Solana, Francesc
Illas i Riera, Francesc
author_role author
author2 Morales García, Ángel
Viñes Solana, Francesc
Illas i Riera, Francesc
author2_role author
author
author
dc.subject.none.fl_str_mv Materials nanoestructurats
Teoria del funcional de densitat
Nanostructured materials
Density functionals
topic Materials nanoestructurats
Teoria del funcional de densitat
Nanostructured materials
Density functionals
description MXenes are two-dimensional nanomaterials isolated from MAX phases by selective extraction of the A component-a p-block element. The MAX exfoliation energy, Eexf, is considered a chemical descriptor of the MXene synthesizability. Here, we show, by density functional theory (DFT) estimations of Eexf values for 486 different MAX phases, that Eexf decreases (i) when MAX is a nitride, (ii) when going along a metal M component d series, (iii) when going down a p-block A element group, and (iv) when having thicker MXenes. Furthermore, Eexf is found to bias, even to govern, the surface chemical activity, evaluated here on the CO2 adsorption strength, so that more unstable MXenes, displaying larger Eexf values, display a stronger attachment of species upon.
publishDate 2021
dc.date.none.fl_str_mv 2021
2021
2021
2021
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/2445/176129
url https://hdl.handle.net/2445/176129
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/10.3390/nano11010127
Nanomaterials, 2021, vol. 11, num. 1, p. 127
https://doi.org/10.3390/nano11010127
dc.rights.none.fl_str_mv cc-by (c) Dolz Garcia, Daniel et al., 2021
http://creativecommons.org/licenses/by/3.0/es
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by (c) Dolz Garcia, Daniel et al., 2021
http://creativecommons.org/licenses/by/3.0/es
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 12 p.
application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
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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