The predictive power of classical transition state theory revealed in diffusion studies with MOF ZIF-8

Knowledge of the adsorption isotherm is demonstrated to be sufficient for predicting the concentration dependence of the diffusivity of light hydrocarbons in MOF ZIF-8. Guest molecules considered include saturated and unsaturated hydrocarbons and alcohols. Calculations are based on the application o...

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Bibliographic Details
Published in:Microporous and mesoporous materials 2016-05, Vol.225, p.128-132
Main Authors: Chmelik, Christian, Kärger, Jörg
Format: Article
Language:English
Subjects:
Diffusion
IR microscopy
Mixture
MOF
ZIF-8
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Summary:Knowledge of the adsorption isotherm is demonstrated to be sufficient for predicting the concentration dependence of the diffusivity of light hydrocarbons in MOF ZIF-8. Guest molecules considered include saturated and unsaturated hydrocarbons and alcohols. Calculations are based on the application of the classical transition state theory (TST). The predictions cover concentration dependences of up to two orders of magnitude in transport diffusion and of one order in self-diffusion. In agreement with TST, self- and corrected (Maxwell–Stefan) diffusivities are seen to coincide. [Display omitted] •Reconsidering transition state theory based on new diffusion data.•Sorption isotherm sufficient for estimating concentration dependence of diffusion.•Variations of up to two orders of magnitude correctly predicted.•Systems with necks between cavities as promising candidates for further quests.
ISSN:1387-1811
1873-3093
DOI:10.1016/j.micromeso.2015.11.051