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

doi:10.1021/jp3107167

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^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	466-471
Number of pages	6
Journal	JOURNAL OF PHYSICAL CHEMISTRY C
Volume	117
Issue number	1
DOIs	https://doi.org/10.1021/jp3107167
State	Published - Jan 10 2013
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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T2 - Combined experimental-theoretical research

AU - Sevillano, Juan José Gutiérrez

AU - Calero, Sofía

AU - Ania, Conchi O.

AU - Parra, José B.

AU - Kapteijn, Freek

AU - Gascon, Jorge

AU - Hamad, Said

PY - 2013/1/10

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

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