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 (2H 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 diffusivityDnforn-butane is significantly higher thanDisofor isobutane,Dn/Diso= 1000 at 300 K with a large difference in diffusion barriers,En= 25 kJ mol-1forn-butane andEiso= 50 kJ mol-1for 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.
Предметные области OECD FOS+WOS
- 2.05 ТЕХНОЛОГИЯ МАТЕРИАЛОВ
- 1.07 ПРОЧИЕ ЕСТЕСТВЕННЫЕ И ТОЧНЫЕ НАУКИ
- 1.04 ХИМИЧЕСКИЕ НАУКИ