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Toward a Transferable Set of Charges to Model Zeolitic Imidazolate Frameworks: Combined Experimental–Theoretical Research

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dc.contributor.authorGutiérrez Sevillano, Juan José
dc.contributor.authorCalero, Sofía
dc.contributor.authorAnia, Conchi O.
dc.contributor.authorParra, José B.
dc.contributor.authorKapteijn, Freek
dc.contributor.authorGascon, Jorge
dc.contributor.authorHamad, Said
dc.date.accessioned2024-02-09T09:57:51Z
dc.date.available2024-02-09T09:57:51Z
dc.date.issued2012-12-10
dc.descriptionThis work is supported by the Spanish MCINN (CTQ2010-16077) and by the European Research Council (ERC-StG’11RASPA-project). C.O.A. and J.B. thank Acciona Infraestructuras SA and CDTI for financial support (Project CENIT-ETECNOCAI)
dc.description.abstractIn a combined experimental and theoretical study, the first transferable set of charges of imidazolate linkers has been derived specifically to model zeolitic imidazolate frameworks (ZIFs). The validity of the charges is demonstrated by comparing experimental and computed results of CH4 and CO2 adsorption on ZIF-7, ZIF-8, ZIF-69, and ZIF-71. The sets of charges obtained with this method provide values of isosteric heats of adsorption and adsorption isotherms of similar accuracy as those obtained using specific sets of charges derived for each individual structure, with the great advantage of being readily transferable to a wide range of ZIFs.
dc.description.sponsorshipSistemas Físicos, Químicos y Naturales
dc.format.mimetypeapplication/pdf
dc.identifier.citationJ. Phys. Chem. C 2013, 117, 1, 466–471
dc.identifier.doi10.1021/jp3107167
dc.identifier.urihttps://hdl.handle.net/10433/20003
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.relation.projectIDinfo:eu-repo/grantAgreement/MICINN//CTQ2010-16077/ES/SIMULACION MOLECULAR EN MATERIALES POROSOS CRISTALINOS COMO HERRAMIENTA PARA OPTIMIZAR PROCESOS DE INTERES TECNOLOGICO Y MEDIOAMBIENTAL/
dc.relation.projectIDERC-StG’11 RASPA-project
dc.relation.projectIDProject CENIT-E ECNOCA
dc.rights.accessRightsrestricted access
dc.subjectCharges
dc.subjectZIFs
dc.subjectMolecular simulation
dc.titleToward a Transferable Set of Charges to Model Zeolitic Imidazolate Frameworks: Combined Experimental–Theoretical Research
dc.typejournal article
dc.type.hasVersionVoR
dspace.entity.typePublication
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relation.isAuthorOfPublication63103901-5b22-4313-9773-d244048de1a0
relation.isAuthorOfPublication298b05e2-46d8-4ef3-a25a-16c492630778
relation.isAuthorOfPublication.latestForDiscoveryc70b8a3b-c816-48a6-9673-23e6a29e47c0

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