Mobility and Separation of Linear and Branched С5 Alkanes in UiO-66 (Zr) Probed by 2H NMR and MD Simulations Full article
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PCCP: Physical Chemistry Chemical Physics
ISSN: 1463-9076 , E-ISSN: 1463-9084 |
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| Output data | Year: 2023, Volume: 25, Pages: 27516-27523 Pages count : 8 DOI: 10.1039/d3cp02601a | ||||
| Tags | METAL-ORGANIC FRAMEWORK; ADSORPTION; DYNAMICS; ISOMERS; SELECTIVITY; PENTANE; BUTANE; ZSM-5; MOF | ||||
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| Affiliations |
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Funding (1)
| 1 | Ministry of Science and Higher Education of the Russian Federation | 0239-2021-0003 |
Abstract:
The UiO-66 (Zr) metal–organic framework (MOF) is of notable interest due to its facile synthesis, robustness under a wide range of chemical and physical conditions and its capability to separate industrially relevant hydrocarbons mixtures. However, the knowledge of the molecular mechanisms behind these process remains limited. Here, we present a combined experimental (2H NMR) and computational study of the molecular mobility, transport and adsorption of C5 alkanes isomers in a dehydroxylated UiO-66 (Zr) MOF. We show that the tetrahedral cages of the MOF are the preferred adsorption location for both n-pentane and isopentane. In a binary mixture of the isomers, isopentane interacts more strongly with the material leading it to occupy more of the tetrahedral cages than n-pentane, resulting in an isopentane/n-pentane adsorption selectivity of αads = 2 (at 373 K). At the same time, the microscopic diffusivity for n-pentane, Dn (En = 18 kJ mol−1), is significantly lower than for isopentane, Diso (Eiso = 28 kJ mol−1), which results in a high separation selectivity for a n-pentane/isopentane mixture of α ≈ 13 (at 300 K). This shows that the UiO-66 MOF is indeed a promising active material for use in light hydrocarbon separation processes.
Cite:
Khudozhitkov A.E.
, Plekhanov M.S.
, Arzumanov S.S.
, Kolokolov D.I.
, Stepanov A.G.
Mobility and Separation of Linear and Branched С5 Alkanes in UiO-66 (Zr) Probed by 2H NMR and MD Simulations
PCCP: Physical Chemistry Chemical Physics. 2023. V.25. P.27516-27523. DOI: 10.1039/d3cp02601a WOS Scopus РИНЦ ANCAN PMID OpenAlex
Mobility and Separation of Linear and Branched С5 Alkanes in UiO-66 (Zr) Probed by 2H NMR and MD Simulations
PCCP: Physical Chemistry Chemical Physics. 2023. V.25. P.27516-27523. DOI: 10.1039/d3cp02601a WOS Scopus РИНЦ ANCAN PMID OpenAlex
Dates:
| Submitted: | Jun 5, 2023 |
| Accepted: | Sep 27, 2023 |
| Published online: | Sep 28, 2023 |
| Published print: | Oct 18, 2023 |
Identifiers:
| Web of science: | WOS:001079060500001 |
| Scopus: | 2-s2.0-85174540721 |
| Elibrary: | 55291970 |
| Chemical Abstracts: | 2023:2067942 |
| Chemical Abstracts (print): | 184:224369 |
| PMID: | 37800380 |
| OpenAlex: | W4387145586 |