Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles

Transition metal carbides are increasingly used as catalysts for the transformation of CO<sub>2</sub> into useful chemicals. Recently, the effect of nanostructuring of such carbides has started to gain relevance in tailoring their catalytic capabilities. Catalytic materials based on moly...

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Authors: Jiménez-Orozco, Carlos, Figueras, Marc, Flórez, Elizabeth, Viñes Solana, Francesc, Rodriguez, José A., Illas i Riera, Francesc
Format: article
Status:Versión aceptada para publicación
Publication Date:2022
Country:España
Institution:Universidad de Barcelona
Repository:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/193626
Online Access:https://hdl.handle.net/2445/193626
Access Level:Open access
Keyword:Adsorció
Dissociació (Química)
Diòxid de carboni
Adsorption
Dissociation
Carbon dioxide
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spelling Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticlesJiménez-Orozco, CarlosFigueras, MarcFlórez, ElizabethViñes Solana, FrancescRodriguez, José A.Illas i Riera, FrancescAdsorcióDissociació (Química)Diòxid de carboniAdsorptionDissociationCarbon dioxideTransition metal carbides are increasingly used as catalysts for the transformation of CO<sub>2</sub> into useful chemicals. Recently, the effect of nanostructuring of such carbides has started to gain relevance in tailoring their catalytic capabilities. Catalytic materials based on molybdenum carbide nanoparticles (MoC<sub>y</sub>) have shown a remarkable ability to bind CO<sub>2</sub> at room temperature and to hydrogenate it into oxygenates or light alkanes. However, the involved chemistry is largely unknown. In the present work, a systematic computational study is presented aiming to elucidate the chemistry behind the bonding of CO<sub>2</sub> with a representative set of MoC<sub>y</sub> nanoparticles of increasing size, including stoichiometric and non-stoichiometric cases. The obtained results provide clear trends to tune the catalytic activity of these systems and to move towards more efficient CO<sub>2</sub> transformation processes.Royal Society of Chemistry2022info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://hdl.handle.net/2445/193626Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésVersió postprint del document publicat a: https://doi.org/10.1039/D2CP01143CPhysical Chemistry Chemical Physics, 2022, vol. 24, p. 16556-16565https://doi.org/10.1039/D2CP01143C(c) Jiménez-Orozco, Carlos et al., 2022info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1936262026-05-27T06:46:51Z
dc.title.none.fl_str_mv Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles
title Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles
spellingShingle Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles
Jiménez-Orozco, Carlos
Adsorció
Dissociació (Química)
Diòxid de carboni
Adsorption
Dissociation
Carbon dioxide
title_short Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles
title_full Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles
title_fullStr Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles
title_full_unstemmed Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles
title_sort Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles
dc.creator.none.fl_str_mv Jiménez-Orozco, Carlos
Figueras, Marc
Flórez, Elizabeth
Viñes Solana, Francesc
Rodriguez, José A.
Illas i Riera, Francesc
author Jiménez-Orozco, Carlos
author_facet Jiménez-Orozco, Carlos
Figueras, Marc
Flórez, Elizabeth
Viñes Solana, Francesc
Rodriguez, José A.
Illas i Riera, Francesc
author_role author
author2 Figueras, Marc
Flórez, Elizabeth
Viñes Solana, Francesc
Rodriguez, José A.
Illas i Riera, Francesc
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Adsorció
Dissociació (Química)
Diòxid de carboni
Adsorption
Dissociation
Carbon dioxide
topic Adsorció
Dissociació (Química)
Diòxid de carboni
Adsorption
Dissociation
Carbon dioxide
description Transition metal carbides are increasingly used as catalysts for the transformation of CO<sub>2</sub> into useful chemicals. Recently, the effect of nanostructuring of such carbides has started to gain relevance in tailoring their catalytic capabilities. Catalytic materials based on molybdenum carbide nanoparticles (MoC<sub>y</sub>) have shown a remarkable ability to bind CO<sub>2</sub> at room temperature and to hydrogenate it into oxygenates or light alkanes. However, the involved chemistry is largely unknown. In the present work, a systematic computational study is presented aiming to elucidate the chemistry behind the bonding of CO<sub>2</sub> with a representative set of MoC<sub>y</sub> nanoparticles of increasing size, including stoichiometric and non-stoichiometric cases. The obtained results provide clear trends to tune the catalytic activity of these systems and to move towards more efficient CO<sub>2</sub> transformation processes.
publishDate 2022
dc.date.none.fl_str_mv 2022
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/2445/193626
url https://hdl.handle.net/2445/193626
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/D2CP01143C
Physical Chemistry Chemical Physics, 2022, vol. 24, p. 16556-16565
https://doi.org/10.1039/D2CP01143C
dc.rights.none.fl_str_mv (c) Jiménez-Orozco, Carlos et al., 2022
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) Jiménez-Orozco, Carlos et al., 2022
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 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: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 15.301603

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