UiO-66 (Zr) MOF as a Promising Material for Butane Isomers Separation: Evidence Based on the Analysis of the Adsorbed Alkanes Mobility byH NMR and Molecular Dynamics Simulation
Journal of Physical Chemistry C, ISSN: 1932-7455, Vol: 125, Issue: 24, Page: 13391-13400
2021
- 20Citations
- 34Captures
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Article Description
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 (H NMR) and computational (molecular dynamics simulation) study of the molecular mobility and transport ofn-butane and isobutane in the dehydroxylated UiO-66 (Zr) MOF. We show that the microscopic diffusivityDforn-butane is significantly higher thanDfor isobutane,D/D= 1000 at 300 K with a large difference in diffusion barriers,E= 25 kJ molforn-butane andE= 50 kJ molfor isobutane. High selectivity for kinetic-driven separation of then-butane/isobutane mixture in UiO-66 (Zr)-based materials or membranes is expected based on this result.
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