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    van der Waals density functional study of CO2 binding in zeolitic imidazolate frameworks

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    LairdB_PRB_2012(85)085410.pdf (840.3Kb)
    Issue Date
    2012-02-06
    Author
    Ray, Keith G.
    Olmsted, David L.
    He, Ning
    Houndonougbo, Yao
    Laird, Brian Bostian
    Asta, Mark
    Publisher
    American Physical Society
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
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    Abstract
    The van der Waals density functional (vdW-DF) formalism is employed in a study of the binding energetics for CO2 in a set of five zeolitic imidazolate framework (ZIF) compounds. The ZIF structures investigated share the same RHO-type zeolite topology and metal atoms, but feature imidazolate linkers with different chemical functionalization. Three distinct binding sites are identified, for which the binding energies are found to show different dependencies on the functionalization of the linker molecules. The origin of the variations in the binding energies across the ZIF compounds is discussed through analyses of the binding geometries and charge-density distributions. A comparison of the vdW-DF results with those obtained by generalized-gradient-approximation calculations highlights the important contribution of the nonlocal correlation energy to the CO2 binding energies in these compounds.
    Description
    This is the publisher's version, also available electronically from http://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.085410
    URI
    http://hdl.handle.net/1808/16126
    DOI
    https://doi.org/10.1103/PhysRevB.85.085410
    ISSN
    1098-0125
    Collections
    • Chemistry Scholarly Works [610]
    Citation
    Ray, Keith G. et al. (2012). "van der Waals density functional study of CO2 binding in zeolitic imidazolate frameworks." Physical Review B, 85(8):085410. http://dx.doi.org/10.1103/PhysRevB.85.085410

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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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