Počet záznamů: 1
Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF
- 1.0353921 - ÚOCHB 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
Impakt faktor: 0.000, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0193032
Počet záznamů: 1