Evidence of the kinetic-driven separation of butane isomers in UiO-66\n (Zr) MOF, a combined experimental and computational study

2020/08/27 by Alexander E. Khudozhitkov, Khudozhitkov, Alexander E., Sergei S. Arzumanov +5
Chemistry · Materials Science · Physics and Astronomy · #Butane #Catalysis #Catalytic Processes in Materials Science #Chemistry #Computational chemistry #Diffusion #FOS: Physical sciences #Isobutane #Kinetic energy #Materials Science (cond-mat.mtrl-sci) #Materials science #Metal-Organic Frameworks: Synthesis and Applications #Organic chemistry #Physical chemistry #Physics #Selectivity #Thermodynamics #Zeolite Catalysis and Synthesis #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.2008.12458

published in arXiv (Cornell University) (Cornell University) · raw draft

openalex publication_date 2020/08/27 · arxiv created 2020/08/28 · arxiv updated 2020/08/31 · openalex created_date 2022/09/15 · openalex updated_date 2026/08/06

Abstract

UiO-66 is a well-known metal organic framework that proved to be promising\nfor various separation applications. In this report we study the molecular\nmobility and transport of n-butane and isobutane through the UiO-66. We show\nthat n-butane propagates through the material significantly faster than\nisobutane both in terms of energetics (diffusion barrier is 25 kJ mol-1 for\nn-butane and 50 kJ mol-1 for isobutane) and rate (Di(303 K)/Dn(303 K) = 1700).\nThis result allows expecting very high kinetic driven separation selectivity of\nn-butane/isobutane mixture in UiO-66.\n

Related

• Impact of OH-groups on the mobility of linkers and guests in UiO-66 (Zr)
• Dynamics of Butane and 1-Butene in ZIF-8 Probed by Solid-State 2H NMR
• Energy-efficient separation alternatives: metal–organic frameworks and membranes for hydrocarbon separation
• Separation of propylene and propane with a microporous metal–organic framework via equilibrium‐kinetic synergetic effect
• Partially reactive force field for the UiO-66 metal-organic framework