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Viable Metal–Organic Framework Adsorbents for Thermodynamics-Driven Methane/Hydrogen Separation

2026Artigo científico Acesso aberto
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datacite.subject.fosEngenharia e Tecnologia::Engenharia Química
datacite.subject.fosEngenharia e Tecnologia::Engenharia dos Materiais
datacite.subject.fosEngenharia e Tecnologia::Engenharia Eletrotécnica, Eletrónica e Informática
datacite.subject.sdg07:Energias Renováveis e Acessíveis
datacite.subject.sdg09:Indústria, Inovação e Infraestruturas
datacite.subject.sdg13:Ação Climática
datacite.subject.sdg04:Educação de Qualidade
dc.contributor.authorDutta, Prantar
dc.contributor.authorHenrique, Adriano
dc.contributor.authorMandal, Writakshi
dc.contributor.authorBueno, Laura
dc.contributor.authorPinto, Rosana V.
dc.contributor.authorMagnin, Yann
dc.contributor.authorBarbouteau, Sandra
dc.contributor.authorMouchaham, Georges
dc.contributor.authorSerre, Christian
dc.contributor.authorSilva, José A.C.
dc.contributor.authorMaurin, Guillaume
dc.date.accessioned2026-06-29T15:02:34Z
dc.date.available2026-06-29T15:02:34Z
dc.date.issued2026
dc.description.abstractHydrogen is a clean energy carrier that supports low-carbon mobility and power generation and is widely used in oil refining and methanol production. Efficient separation of methane (CH4) from hydrogen (H-2) is critical in the hydrogen supply chain, particularly for H-2 purification after steam methane reforming and H-2 recovery from natural gas pipelines. In this work, atomistic simulations were employed to systematically evaluate a diverse set of existing metal-organic frameworks (MOFs) for physisorption-based CH4/H-2 separation under realistic pressure swing adsorption (PSA) conditions. The selected MOFs combine favorable chemical and geometrical features with practical advantages including synthetic feasibility, stability, environmental sustainability, and scalability. Force field Monte Carlo simulations were deployed to predict single-component and mixture adsorption isotherms of CH4 and H-2, as well as their adsorption enthalpies at zero coverage, with the approach validated against experimental adsorption and breakthrough data for selected materials. Several MOFs were predicted to outperform the commercial adsorbent Zeolite 13X, exhibiting superior separation performance in terms of CH4/H-2 selectivity and CH4 working capacity. Structure-property analysis revealed key relationships between pore architecture, chemical functionality, and separation performance. Furthermore, molecular dynamics simulations of CH4 diffusion in the MOF pores confirmed the kinetic suitability of top-performing materials for PSA operation. Overall, this study identifies a set of viable MOFs as promising candidates for efficient CH4/H-2 separation and provides molecular-level insights to guide the development of hydrogen purification technologies.eng
dc.description.sponsorshipThe authors thank TotalEnergies OneTech for financial support of this project. The computational work was performed using HPC resources from GENCI-CINES (Grant A0180907613). The experimental resources used in this work were also supported by Portuguese national funds through FCT/MCTES (PIDDAC): CIMO UID/00690/2025 (10.54499/UID/00690/2025) and UID/PRR/00690/2025 (10.54499/UID/PRR/00690/2025); SusTEC, LA/P/0007/2020 (DOI: 10.54499/LA/P/0007/2020). G.M. thanks the Institut Universitaire de France for the Senior Chair.
dc.identifier.citationDutta, Prantar; Henrique, Adriano; Mandal, Writakshi; Bueno, Laura; Pinto, Rosana V.; Magnin, Yann; Barbouteau, Sandra; Mouchaham, Georges; Serre, Christian; Silva, José A. C.; Maurin, Guilherme. (2026). Viable Metal-Organic Framework Adsorbents for Thermodynamics-Driven Methane/Hydrogen Separation. Chemistry of Materials. ISSN 0897-4756. 38:11, p. 5438-5452
dc.identifier.doi10.1021/acs.chemmater.5c03403
dc.identifier.issn0897-4756
dc.identifier.issn1520-5002
dc.identifier.urihttp://hdl.handle.net/10198/36946
dc.language.isoeng
dc.peerreviewedyes
dc.publisherAmerican Chemical Society
dc.relationCIMO - Mountain Research Center - UID/PRR/00690/2025
dc.relationMountain Research Center - UID/00690/2025
dc.relationAssociate Laboratory for Sustainability and Tecnology in Mountain Regions - LA/P/0007/2020
dc.relation.ispartofChemistry of Materials
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectAdsorption
dc.subjectMaterials
dc.subjectMetal organic frameworks
dc.subjectMixtures
dc.subjectSelectivity
dc.titleViable Metal–Organic Framework Adsorbents for Thermodynamics-Driven Methane/Hydrogen Separationeng
dc.typejournal article
dspace.entity.typePublication
oaire.awardNumberUID/PRR/00690/2025
oaire.awardNumberUID/00690/2025
oaire.awardNumberLA/P/0007/2020
oaire.awardTitleCIMO - Mountain Research Center - UID/PRR/00690/2025
oaire.awardTitleMountain Research Center - UID/00690/2025
oaire.awardTitleAssociate Laboratory for Sustainability and Tecnology in Mountain Regions - LA/P/0007/2020
oaire.awardURIhttp://hdl.handle.net/10198/36356
oaire.awardURIhttp://hdl.handle.net/10198/35759
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/LA%2FP%2F0007%2F2020/PT
oaire.citation.endPage5452
oaire.citation.issue11
oaire.citation.startPage5438
oaire.citation.titleChemistry of Materials
oaire.citation.volume38
oaire.fundingStreamCIMO
oaire.fundingStream6817 - DCRRNI ID
oaire.versionhttp://purl.org/coar/version/c_970fb48d4fbd8a85
person.familyNameHenrique
person.familyNameBueno
person.familyNameSilva
person.givenNameAdriano
person.givenNameLaura
person.givenNameJosé A.C.
person.identifier.ciencia-idDB18-4E7D-6696
person.identifier.ciencia-id2617-8D64-74A3
person.identifier.ciencia-idC11B-F5CF-7C78
person.identifier.orcid0000-0002-5227-9790
person.identifier.orcid0009-0004-1314-8853
person.identifier.orcid0000-0003-1778-3833
person.identifier.scopus-author-id7403023684
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
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