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 Sabate, Said Hamad*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 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 languageEnglish (US)
Pages (from-to)466-471
Number of pages6
JournalJournal of Physical Chemistry C
Volume117
Issue number1
DOIs
StatePublished - Jan 10 2013

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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