Engineering 3D-printed molybdenum carbide catalysts for selective CO2 reduction to CO

Additive manufacturing has significantly advanced catalyst design by enabling the creation of complex, customizable, and reproducible structures. This study explores how various strategies in the preparation of 3D-printed Mo<inf>x</inf>C/Al<inf>2</inf>O<inf>3</inf>...

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Autores: Pajares, Arturo, Tanriverdi, Murat, Coutino Gonzalez, Eduardo, Andrade Arvizu, Jacob, Guc, Maxim, Guardia, Pablo, Prats, Hector, Michielsen, Bart
Tipo de recurso: artículo
Fecha de publicación:2025
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:dnet:digitalcsic_::8041e708c5439bfeab0950c2aeee408a
Acceso en línea:http://hdl.handle.net/10261/431492
https://api.elsevier.com/content/abstract/scopus_id/105011368601
Access Level:acceso abierto
Palabra clave:3D-printed catalysts
CO2 conversion
Direct ink writing
Molybdenum carbide
RWGS
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spelling Engineering 3D-printed molybdenum carbide catalysts for selective CO2 reduction to COPajares, ArturoTanriverdi, MuratCoutino Gonzalez, EduardoAndrade Arvizu, JacobGuc, MaximGuardia, PabloPrats, HectorMichielsen, Bart3D-printed catalystsCO2 conversionDirect ink writingMolybdenum carbideRWGSAdditive manufacturing has significantly advanced catalyst design by enabling the creation of complex, customizable, and reproducible structures. This study explores how various strategies in the preparation of 3D-printed Mo<inf>x</inf>C/Al<inf>2</inf>O<inf>3</inf> catalysts can enhance CO production efficiency in the Reverse Water Gas Shift (RWGS) reaction. The parameters investigated include the impregnation method, incorporation of co-catalysts (Ni, Fe, Co, and Cu), and architectural modifications to the 3D-printed structures. A key finding revealed that in-situ carburization consistently outperforms ex-situ carburization, achieving a 15 % increase in CO yield at 873 K. Among the co-catalysts tested, the incorporation of Ni onto the Mo<inf>x</inf>C/Al<inf>2</inf>O<inf>3</inf> structures demonstrated superior catalytic activity, particularly at elevated temperatures (873 K). This improved performance was further validated through Density Functional Theory (DFT) simulations, revealing that small clusters of Ni on MoC can activate CO<inf>2</inf> and H<inf>2</inf> with negligible free energy barriers. Structural optimization of the 3D architecture, such as variations in printing pattern and fiber diameter, also enhanced catalytic performance, due to improved external mass diffusion of reactants. The optimal design, featuring a (1–3–5) printing pattern with a 600 μm fiber diameter, achieved this enhancement while maintaining an acceptable pressure drop within the reactor. Overall, this study underscores the transformative potential of 3D printing in catalyst production, offering flexibility to optimize catalyst geometry and enhance performance in thermochemical processes relevant to the chemical industry.A.P., M.T., E.C-G. and B.M. gratefully acknowledge the financial support by the VLAIO-Catalisti ICON project “BluePlasma” (grant ID HBC.2022.0445). H.P. acknowledges funding from the Leverhulme Trust (project RPG-2017-361). H.P. also thanks to the UK Materials and Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (EP/T022213/1, EP/W032260/1 and EP/P020194/1). J.A-A. acknowledges the Juan de la Cierva (JDC2023-051452-I) grant, funded by MICIU/AEI/10.13039/501100011033 and from FSE+. M.G and P.G acknowledge the financial support from MCIN/AEI/10.13039/501100011033 and from FSE+ within the Ramón y Cajal (RYC2022-035588-I and RYC2019-028414) programs. P.G. also thanks to the Severo Ochoa program for center of excellence in R&D funded by MCIN and FEDER (CEX2023-001263-S).With funding from the Spanish government through the ‘Severo Ochoa Centre of Excellence’ accreditation (CEX2023-001263-S).Peer reviewedElsevierLeverhulme TrustEngineering and Physical Sciences Research Council (UK)Agencia Estatal de Investigación (España)202620262025info:eu-repo/semantics/articlehttp://hdl.handle.net/10261/431492https://api.elsevier.com/content/abstract/scopus_id/105011368601reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de investigación Científica y Técnica y de Innovación 2021-2023/CEX2023-001263-SChemical Engineering Journalhttp://doi.org/10.1016/j.cej.2025.166134Síinfo:eu-repo/semantics/openAccessoai:dnet:digitalcsic_::8041e708c5439bfeab0950c2aeee408a2026-05-22T06:33:51Z
dc.title.none.fl_str_mv Engineering 3D-printed molybdenum carbide catalysts for selective CO2 reduction to CO
title Engineering 3D-printed molybdenum carbide catalysts for selective CO2 reduction to CO
spellingShingle Engineering 3D-printed molybdenum carbide catalysts for selective CO2 reduction to CO
Pajares, Arturo
3D-printed catalysts
CO2 conversion
Direct ink writing
Molybdenum carbide
RWGS
title_short Engineering 3D-printed molybdenum carbide catalysts for selective CO2 reduction to CO
title_full Engineering 3D-printed molybdenum carbide catalysts for selective CO2 reduction to CO
title_fullStr Engineering 3D-printed molybdenum carbide catalysts for selective CO2 reduction to CO
title_full_unstemmed Engineering 3D-printed molybdenum carbide catalysts for selective CO2 reduction to CO
title_sort Engineering 3D-printed molybdenum carbide catalysts for selective CO2 reduction to CO
dc.creator.none.fl_str_mv Pajares, Arturo
Tanriverdi, Murat
Coutino Gonzalez, Eduardo
Andrade Arvizu, Jacob
Guc, Maxim
Guardia, Pablo
Prats, Hector
Michielsen, Bart
author Pajares, Arturo
author_facet Pajares, Arturo
Tanriverdi, Murat
Coutino Gonzalez, Eduardo
Andrade Arvizu, Jacob
Guc, Maxim
Guardia, Pablo
Prats, Hector
Michielsen, Bart
author_role author
author2 Tanriverdi, Murat
Coutino Gonzalez, Eduardo
Andrade Arvizu, Jacob
Guc, Maxim
Guardia, Pablo
Prats, Hector
Michielsen, Bart
author2_role author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Leverhulme Trust
Engineering and Physical Sciences Research Council (UK)
Agencia Estatal de Investigación (España)
dc.subject.none.fl_str_mv 3D-printed catalysts
CO2 conversion
Direct ink writing
Molybdenum carbide
RWGS
topic 3D-printed catalysts
CO2 conversion
Direct ink writing
Molybdenum carbide
RWGS
description Additive manufacturing has significantly advanced catalyst design by enabling the creation of complex, customizable, and reproducible structures. This study explores how various strategies in the preparation of 3D-printed Mo<inf>x</inf>C/Al<inf>2</inf>O<inf>3</inf> catalysts can enhance CO production efficiency in the Reverse Water Gas Shift (RWGS) reaction. The parameters investigated include the impregnation method, incorporation of co-catalysts (Ni, Fe, Co, and Cu), and architectural modifications to the 3D-printed structures. A key finding revealed that in-situ carburization consistently outperforms ex-situ carburization, achieving a 15 % increase in CO yield at 873 K. Among the co-catalysts tested, the incorporation of Ni onto the Mo<inf>x</inf>C/Al<inf>2</inf>O<inf>3</inf> structures demonstrated superior catalytic activity, particularly at elevated temperatures (873 K). This improved performance was further validated through Density Functional Theory (DFT) simulations, revealing that small clusters of Ni on MoC can activate CO<inf>2</inf> and H<inf>2</inf> with negligible free energy barriers. Structural optimization of the 3D architecture, such as variations in printing pattern and fiber diameter, also enhanced catalytic performance, due to improved external mass diffusion of reactants. The optimal design, featuring a (1–3–5) printing pattern with a 600 μm fiber diameter, achieved this enhancement while maintaining an acceptable pressure drop within the reactor. Overall, this study underscores the transformative potential of 3D printing in catalyst production, offering flexibility to optimize catalyst geometry and enhance performance in thermochemical processes relevant to the chemical industry.
publishDate 2025
dc.date.none.fl_str_mv 2025
2026
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/431492
https://api.elsevier.com/content/abstract/scopus_id/105011368601
url http://hdl.handle.net/10261/431492
https://api.elsevier.com/content/abstract/scopus_id/105011368601
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de investigación Científica y Técnica y de Innovación 2021-2023/CEX2023-001263-S
Chemical Engineering Journal
http://doi.org/10.1016/j.cej.2025.166134
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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