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

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    Toward a Transferable Set of Charges to Model Zeolitic Imidazolate Frameworks: Combined Experimental–Theoretical Research
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    † Department of Physical, Chemical and Natural Systems, University Pablo de Olavide, Ctra. Utrera km. 1, 41013, Sevilla, Spain
    ‡ Department of Chemical Processes for Energy and Environment, Instituto Nacional del Carbón (INCAR-CSIC), Apdo. 73, 33080 Oviedo, Spain
    § Catalysis Engineering, Chemical Engineering Department, Delft University of Technology, Julianalaan 136, 2628BL Delft, The Netherlands
    *E-mail: [email protected]
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2013, 117, 1, 466–471
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    https://doi.org/10.1021/jp3107167
    Published December 10, 2012
    Copyright © 2012 American Chemical Society
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    Abstract

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    In 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.

    Copyright © 2012 American Chemical Society

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    Supporting Information

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    S1: Charges of all of the imidazolates studied. S2: Charges of some representative imidazolates calculated using the previous set of charges. S3: Predicted values of Henry coefficients and selectivities of CH4 and CO2. This material is available free of charge via the Internet at http://pubs.acs.org.

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    This article is cited by 26 publications.

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    24. Athanassios G. Kontos, Vlassis Likodimos, Charitomeni M. Veziri, Evangelos Kouvelos, Nikolaos Moustakas, Georgios N. Karanikolos, George Em. Romanos, Polycarpos Falaras. CO 2 Captured in Zeolitic Imidazolate Frameworks: Raman Spectroscopic Analysis of Uptake and Host–Guest Interactions. ChemSusChem 2014, 7 (6) , 1696-1702. https://doi.org/10.1002/cssc.201301323
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    26. S. Calero, P. Gómez-Álvarez. Hydrogen bonding of water confined in zeolites and their zeolitic imidazolate framework counterparts. RSC Advances 2014, 4 (56) , 29571. https://doi.org/10.1039/C4RA01508H
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2013, 117, 1, 466–471
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp3107167
    Published December 10, 2012
    Copyright © 2012 American Chemical Society
    Request reuse permissions

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