UiO-66 (Zr) MOF as a Promising Material for Butane Isomers Separation: Evidence Based on the Analysis of the Adsorbed Alkanes Mobility by 2H NMR and Molecular Dynamics Simulation Full article
| Journal |
The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
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| Output data | Year: 2021, Volume: 125, Number: 24, Pages: 13391–13400 Pages count : 10 DOI: 10.1021/acs.jpcc.1c02849 | ||||
| Tags | Butane; Computational chemistry; Diffusion barriers; Hydrocarbon refining; Hydrocarbons; Isomers; Membranes; Metal-Organic Frameworks; Organometallics; Separation | ||||
| Authors |
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| Affiliations |
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Funding (3)
| 1 | Russian Foundation for Basic Research | 18-29-04009 |
| 2 | Ministry of Science and Higher Education of the Russian Federation | 0239-2021-0003 |
| 3 | Russian Foundation for Basic Research | 19-33-90026 (АААА-А19-119100390010-3) |
Abstract:
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 of n-butane and isobutane in the dehydroxylated UiO-66 (Zr) MOF. We show that the microscopic diffusivity Dn for n-butane is significantly higher than Diso for isobutane, Dn/Diso = 1000 at 300 K with a large difference in diffusion barriers, En = 25 kJ mol–1 for n-butane and Eiso = 50 kJ mol–1 for isobutane. High selectivity for kinetic-driven separation of the n-butane/isobutane mixture in UiO-66 (Zr)-based materials or membranes is expected based on this result.
Cite:
Khudozhitkov A.E.
, Arzumanov S.S.
, Kolokolov D.I.
, Stepanov A.G.
UiO-66 (Zr) MOF as a Promising Material for Butane Isomers Separation: Evidence Based on the Analysis of the Adsorbed Alkanes Mobility by 2H NMR and Molecular Dynamics Simulation
The Journal of Physical Chemistry C. 2021. V.125. N24. P.13391–13400. DOI: 10.1021/acs.jpcc.1c02849 WOS Scopus РИНЦ AN OpenAlex
UiO-66 (Zr) MOF as a Promising Material for Butane Isomers Separation: Evidence Based on the Analysis of the Adsorbed Alkanes Mobility by 2H NMR and Molecular Dynamics Simulation
The Journal of Physical Chemistry C. 2021. V.125. N24. P.13391–13400. DOI: 10.1021/acs.jpcc.1c02849 WOS Scopus РИНЦ AN OpenAlex
Dates:
| Submitted: | Mar 30, 2021 |
| Accepted: | May 12, 2021 |
| Published online: | Jun 14, 2021 |
| Published print: | Jun 24, 2021 |
Identifiers:
| Web of science: | WOS:000668350500031 |
| Scopus: | 2-s2.0-85108879627 |
| Elibrary: | 46853911 |
| Chemical Abstracts: | 2021:1294875 |
| OpenAlex: | W3171649417 |