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Prediction of Carbon Dioxide and Methane Adsorption on UiO-66 Metal–Organic Framework via Molecular Simulation

2023-10-20Artigo científico Acesso aberto
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dc.contributor.authorMaia, João M. M.
dc.contributor.authorRibeiro, Rui P. P. L.
dc.contributor.authorMota, José P. B.
dc.contributor.institutionDQ - Departamento de Química
dc.contributor.institutionLAQV@REQUIMTE
dc.contributor.pblMDPI - Multidisciplinary Digital Publishing Institute
dc.date.accessioned2024-02-26T23:55:36Z
dc.date.available2024-02-26T23:55:36Z
dc.date.issued2023-10-20
dc.descriptionPublisher Copyright: © 2023 by the authors.
dc.description.abstractThe adsorption equilibrium of methane (CH4) and carbon dioxide (CO2) on the metal–organic framework (MOF) UiO-66 is studied via molecular simulation. UiO-66 is a versatile MOF with vast potential for various adsorption processes, such as biogas upgrading, CO2 capture, and natural gas storage. The molecular simulations employ the grand canonical Monte Carlo (GCMC) method, covering a temperature range of 298–343 K and pressures up to 70 bar for CH4 and 30 bar for CO2. The accuracy of different forcefields in describing the adsorption equilibria is evaluated. Two modelling approaches are explored: (i) lumping each hydrogen atom in the MOF framework to the heavy atom it is bonded to (united atom approximation) and (ii) considering explicit hydrogen atoms. Additionally, the influence of electrical charges on CO2 adsorption is also evaluated. The findings indicate that the most effective forcefield to describe the adsorption equilibrium is a united atom forcefield based on the TraPPE parametrization. This approach also yields an accurate calculation of the isosteric heat of adsorption. In the case of CO2, it is observed that the use of electrical charges enhances the prediction of the heat of adsorption, especially in the low-coverage region.en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent12
dc.format.extent2548305
dc.identifier.doi10.3390/cryst13101523
dc.identifier.issn2073-4352
dc.identifier.otherPURE: 83887504
dc.identifier.otherPURE UUID: 5368c3ce-c17f-4baa-baab-f871cad6365c
dc.identifier.otherScopus: 85175036001
dc.identifier.otherWOS: 001098323700001
dc.identifier.urihttp://hdl.handle.net/10362/164173
dc.identifier.urlhttps://www.scopus.com/pages/publications/85175036001
dc.language.isoeng
dc.peerreviewedyes
dc.relationFunding Information: info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F50006%2F2020/PT
dc.relationinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F50006%2F2020/PT
dc.relationAssociated Laboratory for Green Chemistry - Clean Technologies and Processes
dc.relationNot available
dc.subjectadsorption
dc.subjectCH
dc.subjectCO
dc.subjectMOF
dc.subjectMonte Carlo simulation
dc.subjectGeneral Chemical Engineering
dc.subjectGeneral Materials Science
dc.subjectCondensed Matter Physics
dc.subjectInorganic Chemistry
dc.subjectSDG 13 - Climate Action
dc.titlePrediction of Carbon Dioxide and Methane Adsorption on UiO-66 Metal–Organic Framework via Molecular Simulationen
dc.typejournal article
degois.publication.issue10
degois.publication.titleCrystals
degois.publication.volume13
dspace.entity.typePublication
oaire.awardNumberUIDP/50006/2020
oaire.awardNumberDL 57/2016/CP1482/CT0134
oaire.awardTitleAssociated Laboratory for Green Chemistry - Clean Technologies and Processes
oaire.awardTitleNot available
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F50006%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/DL 57%2F2016/DL 57%2F2016%2FCP1482%2FCT0134/PT
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStreamDL 57/2016
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
rcaap.rightsopenAccess
relation.isProjectOfPublication4d9a4d40-4803-4f3a-976b-d6eaaef42510
relation.isProjectOfPublication3ed29c0c-72d0-4f41-b420-259d7d239ee4
relation.isProjectOfPublication.latestForDiscovery3ed29c0c-72d0-4f41-b420-259d7d239ee4

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