TY - JOUR

T1 - UiO-66 (Zr) MOF as a Promising Material for Butane Isomers Separation: Evidence Based on the Analysis of the Adsorbed Alkanes Mobility by2H NMR and Molecular Dynamics Simulation

AU - Khudozhitkov, Alexander E.

AU - Arzumanov, Sergei S.

AU - Kolokolov, Daniil I.

AU - Stepanov, Alexander G.

N1 - Funding Information: This work was supported by the Russian Foundation for Basic Research (RFBR) (grant nos. 18-29-04009 and 19-33-90026) and also by the Ministry of Science and Higher Education of the Russian Federation (project AAAA-A21-121011390053-4 for the Boreskov Institute of Catalysis). Publisher Copyright: © 2021 American Chemical Society

PY - 2021/6/24

Y1 - 2021/6/24

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85108879627&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcc.1c02849

DO - 10.1021/acs.jpcc.1c02849

M3 - Article

AN - SCOPUS:85108879627

VL - 125

SP - 13391

EP - 13400

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 24

ER -