Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion

Zeolite-supported single-atom catalysts (SACs) have emerged as a novel class of cheap and tuneable catalysts that can exhibit high activity, selectivity and stability. In this work, we conduct an extensive screening by means of density functional theory calculations to determine the usefulness of 3d...

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Autores: Alonso, Gerard, López Marne, Estefanía, Huarte Larrañaga, Fermín, Sayós Ortega, Ramón, Prats Garcia, Hèctor, Gamallo Belmonte, Pablo
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/182413
Acceso en línea:https://hdl.handle.net/2445/182413
Access Level:acceso abierto
Palabra clave:Zeolites
Catàlisi heterogènia
Metalls de transició
Heterogeneus catalysis
Transition metals
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spelling Zeolite-encapsulated single-atom catalysts for efficient CO2 conversionAlonso, GerardLópez Marne, EstefaníaHuarte Larrañaga, FermínSayós Ortega, RamónPrats Garcia, HèctorGamallo Belmonte, PabloZeolitesCatàlisi heterogèniaMetalls de transicióZeolitesHeterogeneus catalysisTransition metalsZeolite-supported single-atom catalysts (SACs) have emerged as a novel class of cheap and tuneable catalysts that can exhibit high activity, selectivity and stability. In this work, we conduct an extensive screening by means of density functional theory calculations to determine the usefulness of 3d, 4d and 5d transition metal (TM) SACs-supported in MFItype Silicalite-1 zeolite for CO2 conversion. Two reaction mechanisms are considered, namely the redox −direct CO2 dissociation− and associative −hydrogen-assisted CO2 dissociation− mechanisms. Early TM SACs exhibit the lowest energy barriers, which follow the redox mechanism. These energy barriers raise when going right in the periodic table up to group 10, where they become prohibitive and the associative mechanism should dominate. By also considering their resistance to aggregation, we support the use of Sc, Y, La, Ru, Rh, Ni, Pd and Pt as potentially active and stable catalysts for CO2 conversion, given their low energy barriers and strong interaction with the zeolite framework.Elsevier2021info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://hdl.handle.net/2445/182413Articles 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/10.1016/j.jcou.2021.101777Journal of CO2 Utilization, 2021, vol. 54, num. 101777https://doi.org/10.1016/j.jcou.2021.101777cc-by-nc-nd (c) Alonso et al, 2021https://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1824132026-05-27T06:46:51Z
dc.title.none.fl_str_mv Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion
title Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion
spellingShingle Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion
Alonso, Gerard
Zeolites
Catàlisi heterogènia
Metalls de transició
Zeolites
Heterogeneus catalysis
Transition metals
title_short Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion
title_full Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion
title_fullStr Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion
title_full_unstemmed Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion
title_sort Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion
dc.creator.none.fl_str_mv Alonso, Gerard
López Marne, Estefanía
Huarte Larrañaga, Fermín
Sayós Ortega, Ramón
Prats Garcia, Hèctor
Gamallo Belmonte, Pablo
author Alonso, Gerard
author_facet Alonso, Gerard
López Marne, Estefanía
Huarte Larrañaga, Fermín
Sayós Ortega, Ramón
Prats Garcia, Hèctor
Gamallo Belmonte, Pablo
author_role author
author2 López Marne, Estefanía
Huarte Larrañaga, Fermín
Sayós Ortega, Ramón
Prats Garcia, Hèctor
Gamallo Belmonte, Pablo
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Zeolites
Catàlisi heterogènia
Metalls de transició
Zeolites
Heterogeneus catalysis
Transition metals
topic Zeolites
Catàlisi heterogènia
Metalls de transició
Zeolites
Heterogeneus catalysis
Transition metals
description Zeolite-supported single-atom catalysts (SACs) have emerged as a novel class of cheap and tuneable catalysts that can exhibit high activity, selectivity and stability. In this work, we conduct an extensive screening by means of density functional theory calculations to determine the usefulness of 3d, 4d and 5d transition metal (TM) SACs-supported in MFItype Silicalite-1 zeolite for CO2 conversion. Two reaction mechanisms are considered, namely the redox −direct CO2 dissociation− and associative −hydrogen-assisted CO2 dissociation− mechanisms. Early TM SACs exhibit the lowest energy barriers, which follow the redox mechanism. These energy barriers raise when going right in the periodic table up to group 10, where they become prohibitive and the associative mechanism should dominate. By also considering their resistance to aggregation, we support the use of Sc, Y, La, Ru, Rh, Ni, Pd and Pt as potentially active and stable catalysts for CO2 conversion, given their low energy barriers and strong interaction with the zeolite framework.
publishDate 2021
dc.date.none.fl_str_mv 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/2445/182413
url https://hdl.handle.net/2445/182413
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/10.1016/j.jcou.2021.101777
Journal of CO2 Utilization, 2021, vol. 54, num. 101777
https://doi.org/10.1016/j.jcou.2021.101777
dc.rights.none.fl_str_mv cc-by-nc-nd (c) Alonso et al, 2021
https://creativecommons.org/licenses/by-nc-nd/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by-nc-nd (c) Alonso et al, 2021
https://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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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score 15.300724

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