Toward a Transferable Set of Charges to Model Zeolitic Imidazolate Frameworks: Combined Experimental鈥揟heoretical Research

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• 作者：Juan Jos茅 Guti茅rrez Sevillano ; Sof铆a Calero ; Conchi O. Ania ; Jos茅 B. Parra ; Freek Kapteijn ; Jorge Gascon ; Said Hamad
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：January 10, 2013
• 年：2013
• 卷：117
• 期：1
• 页码：466-471
• 全文大小：317K
• 年卷期：v.117,no.1(January 10, 2013)
• ISSN：1932-7455

文摘

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.