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UiO-66 (Zr) MOF as a Promising Material for Butane Isomers Separation: Evidence Based on the Analysis of the Adsorbed Alkanes Mobility by ^2^H NMR and Molecular Dynamics Simulation by Alexander E. Khudozhitkov; Sergei S. Arzumanov; Daniil I. Kolokolov; Alexander G. Stepanov is a Materials Science article available to read on EtoBox.

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UiO-66 (Zr) is a thermally and chemically stable Zr-based metal-organic framework (MOF) that has proved to be promising for different hydrocarbon separation applications including membrane-based processes. Here, we present a combined experimental ( 2 H NMR) and computational (molecular dynamics simulation) study of the molecular mobility and transport of n-butane and isobutane in the dehydroxylated UiO-66 (Zr) MOF. We show that the microscopic diffusivity D n for n-butane is significantly higher than D iso for isobutane, D n /D iso = 1000 at 300 K with a large difference in diffusion barriers, E n = 25 kJ mol -1 for n-butane and E iso = 50 kJ mol -1 for isobutane. High selectivity for kineticdriven separation of the n-butane/isobutane mixture in UiO-66 (Zr)-based materials or membranes is expected based on this result.

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Author

Alexander E. Khudozhitkov; Sergei S. Arzumanov; Daniil I. Kolokolov; Alexander G. Stepanov

Publisher

American Chemical Society (ACS)

Published

2021

Language

EN

Field

Materials Science (Physical Sciences)