Toward a transferable set of charges to model zeolitic imidazolate frameworks: Combined experimental-theoretical research

Juan José Gutiérrez Sevillano, Sofía Calero, Conchi O. Ania, José B. Parra, Freek Kapteijn, Jorge Gascon, Said Hamad

Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

19 Citaten (Scopus)

Samenvatting

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.

Originele taal-2Engels
Pagina's (van-tot)466-471
Aantal pagina's6
TijdschriftJournal of Physical Chemistry C
Volume117
Nummer van het tijdschrift1
DOI's
StatusGepubliceerd - 10 jan 2013
Extern gepubliceerdJa

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