Highly active Au/delta-MoC and Au/beta- Mo2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance

The water gas shift (WGS) reaction catalyzed by orthorhombic beta-Mo2C and cubic delta-MoC surfaces with and without Au clusters supported thereon has been studied by means of a combination of sophisticated experiments and state-of-the- art computational modeling. Experiments evidence the importance...

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Authors: Posada Pérez, Sergio, Gutiérrez, Ramón A., Zuo, Zhijun, Ramírez, Pedro J., Viñes Solana, Francesc, Liu, Ping, Illas i Riera, Francesc, Rodríguez, José A.
Format: article
Status:Versión aceptada para publicación
Publication Date:2017
Country:España
Institution:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repository:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/165807
Online Access:https://hdl.handle.net/2445/165807
Access Level:Open access
Keyword:Catàlisi
Carburs
Molibdè
Catalysis
Carbides
Molybdenum
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spelling Highly active Au/delta-MoC and Au/beta- Mo2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performancePosada Pérez, SergioGutiérrez, Ramón A.Zuo, ZhijunRamírez, Pedro J.Viñes Solana, FrancescLiu, PingIllas i Riera, FrancescRodríguez, José A.CatàlisiCarbursMolibdèCatalysisCarbidesMolybdenumThe water gas shift (WGS) reaction catalyzed by orthorhombic beta-Mo2C and cubic delta-MoC surfaces with and without Au clusters supported thereon has been studied by means of a combination of sophisticated experiments and state-of-the- art computational modeling. Experiments evidence the importance of the metal/carbon ratio on the performance of these systems, where Au/delta-MoC is presented as a suitable catalyst for WGS at low temperatures owing to its high activity, selectivity (only CO2 and H-2 are detected), and stability (oxycarbides are not observed). Periodic density functional theory-based calculations show that the supported Au clusters and the Au/delta-MoC interface do not take part directly in water dissociation but their presence is crucial to switch the reaction mechanism, drastically decreasing the effect of the reverse WGS reaction and favoring the WGS products desorption, thus leading to an increase in CO2 and H-2 production. The present results clearly display the importance of the Mo/C ratio and the synergy with the admetal clusters in tuning the activity and selectivity of the carbide substrate.Royal Society of Chemistry2020202020172020info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion11 p.application/pdfhttps://hdl.handle.net/2445/165807Articles 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/10.1039/c7cy00639jCatalysis Science & Technology, 2017, vol. 7, num. 22, p. 5332-5342https://doi.org/10.1039/c7cy00639j(c) Posada Pérez, Sergio et al., 2017info:eu-repo/semantics/openAccessoai:recercat.cat:2445/1658072026-05-29T05:05:01Z
dc.title.none.fl_str_mv Highly active Au/delta-MoC and Au/beta- Mo2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance
title Highly active Au/delta-MoC and Au/beta- Mo2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance
spellingShingle Highly active Au/delta-MoC and Au/beta- Mo2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance
Posada Pérez, Sergio
Catàlisi
Carburs
Molibdè
Catalysis
Carbides
Molybdenum
title_short Highly active Au/delta-MoC and Au/beta- Mo2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance
title_full Highly active Au/delta-MoC and Au/beta- Mo2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance
title_fullStr Highly active Au/delta-MoC and Au/beta- Mo2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance
title_full_unstemmed Highly active Au/delta-MoC and Au/beta- Mo2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance
title_sort Highly active Au/delta-MoC and Au/beta- Mo2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance
dc.creator.none.fl_str_mv Posada Pérez, Sergio
Gutiérrez, Ramón A.
Zuo, Zhijun
Ramírez, Pedro J.
Viñes Solana, Francesc
Liu, Ping
Illas i Riera, Francesc
Rodríguez, José A.
author Posada Pérez, Sergio
author_facet Posada Pérez, Sergio
Gutiérrez, Ramón A.
Zuo, Zhijun
Ramírez, Pedro J.
Viñes Solana, Francesc
Liu, Ping
Illas i Riera, Francesc
Rodríguez, José A.
author_role author
author2 Gutiérrez, Ramón A.
Zuo, Zhijun
Ramírez, Pedro J.
Viñes Solana, Francesc
Liu, Ping
Illas i Riera, Francesc
Rodríguez, José A.
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Catàlisi
Carburs
Molibdè
Catalysis
Carbides
Molybdenum
topic Catàlisi
Carburs
Molibdè
Catalysis
Carbides
Molybdenum
description The water gas shift (WGS) reaction catalyzed by orthorhombic beta-Mo2C and cubic delta-MoC surfaces with and without Au clusters supported thereon has been studied by means of a combination of sophisticated experiments and state-of-the- art computational modeling. Experiments evidence the importance of the metal/carbon ratio on the performance of these systems, where Au/delta-MoC is presented as a suitable catalyst for WGS at low temperatures owing to its high activity, selectivity (only CO2 and H-2 are detected), and stability (oxycarbides are not observed). Periodic density functional theory-based calculations show that the supported Au clusters and the Au/delta-MoC interface do not take part directly in water dissociation but their presence is crucial to switch the reaction mechanism, drastically decreasing the effect of the reverse WGS reaction and favoring the WGS products desorption, thus leading to an increase in CO2 and H-2 production. The present results clearly display the importance of the Mo/C ratio and the synergy with the admetal clusters in tuning the activity and selectivity of the carbide substrate.
publishDate 2017
dc.date.none.fl_str_mv 2017
2020
2020
2020
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/2445/165807
url https://hdl.handle.net/2445/165807
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/c7cy00639j
Catalysis Science & Technology, 2017, vol. 7, num. 22, p. 5332-5342
https://doi.org/10.1039/c7cy00639j
dc.rights.none.fl_str_mv (c) Posada Pérez, Sergio et al., 2017
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) Posada Pérez, Sergio et al., 2017
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 11 p.
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: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
_version_ 1869425069129728000
score 15,811543

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