2020•arXiv (Cornell University)Open access
Evidence of the kinetic-driven separation of butane isomers in UiO-66\n (Zr) MOF, a combined experimental and computational study
Alexander E. Khudozhitkov, Sergei S. Arzumanov, Daniil I. Kolokolov, Alexander G. Stepanov
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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
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