Počet záznamů: 1

Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF

  1. 1.
    0353921 - UOCHB-X 2011 RIV US eng J - Článek v odborném periodiku
    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 ostatní: GA MŠk(CZ) 7E09111
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: metal-organic framework * density-functional theory * CuBTC * molecular simulation
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie

    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.
    Trvalý link: http://hdl.handle.net/11104/0193032