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Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF

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    0353921 - ÚOCHB 2011 RIV US eng J - Journal Article
    Grajciar, L. - Bludský, Ota - Nachtigall, P.
    Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF.
    Journal of Physical Chemistry Letters. Roč. 1, č. 23 (2010), s. 3354-3359. ISSN 1948-7185
    Grant - others:GA MŠk(CZ) 7E09111
    Institutional research plan: CEZ:AV0Z40550506
    Keywords : metal-organic framework * density-functional theory * CuBTC * molecular simulation
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 0.000, year: 2010

    We report a theoretical study of water adsorption on coordinatively unsaturated sites (cus's) in a metal-organic framework (MOF) compound CuBTC. The reliability of the density functional theory (DFT)-based methods and dispersion- corrected DFT-D schemes for the description of cus sites was investigated with respect to the accurate reference CCSD(T)/CBS data.
    Permanent Link: http://hdl.handle.net/11104/0193032

     
     
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