Impact of the Material Hydroxylation on the Possibility of Pentane Isomers Separation by UiO-66 (Zr) MOF: A Combined 2H NMR and MD Study | Sciact - CRIS-система Института катализа

Impact of the Material Hydroxylation on the Possibility of Pentane Isomers Separation by UiO-66 (Zr) MOF: A Combined 2H NMR and MD Study Научная публикация

Журнал

Microporous and Mesoporous Materials
ISSN: 1387-1811 , E-ISSN: 1873-3093

Вых. Данные

Год: 2024, Том: 379, Номер статьи : 113283, Страниц : 9 DOI: 10.1016/j.micromeso.2024.113283

Ключевые слова

Metal-organic frameworks; UiO-66; Alkanes separation; 2H NMR; Molecular dynamics

Авторы

Khudozhitkov Alexander E. ^1,2 , Arzumanov Sergei S. ¹ , Kolokolov Daniil I. ¹ , Stepanov Alexander G. ¹

Организации

1	Boreskov Institute of Catalysis, Siberian Branch of Russian Academy of Sciences, Prospekt Akademika Lavrentieva 5, Novosibirsk, 630090, Russia
2	Novosibirsk State University, Pirogova Street 2, Novosibirsk, 630090, Russia

Информация о финансировании (1)

Министерство науки и высшего образования Российской Федерации (с 15 мая 2018)

FWUR-2024-0032

The mobility of the pentane isomers in the hydroxylated UiO-66 metal-organic framework has been characterized. 2H NMR spectroscopy was applied to measure the jump rate of alkanes guest molecules between adjacent cages and estimate the diffusivity. It is inferred that the difference in diffusion coefficients defines the kinetic separation selectivity, which is higher for the linear alkanes. The adsorption of pentane isomers in UiO-66 has been modeled with molecular dynamics (MD) simulation. The adsorbed quantity of isopentane is higher than that for n-pentane, providing the possibility of separation with selectivity α ≈ 8 in stationary conditions. The impact of the UiO-66 MOF hydroxylation state on the mobility of pentane isomers has been characterized by comparison with results obtained for the dehydroxylated UiO-66 material. The hydroxylated state of UiO-66 MOF has 6-time higher separation selectivity for pentane isomers compared to its dehydroxylated state (αhyd ≈ 76). MD calculations show that hydroxylated UiO-66 MOF is more efficient, as the separation selectivity is 4 times lower in the dehydroxylated material. The UiO-66 hydroxylation effect is compared for the mobility of C4 and C5 alkanes. The optimal conditions for C4/C5 alkanes kinetic separation by UiO-66 MOF are established.

Khudozhitkov A.E. , Arzumanov S.S. , Kolokolov D.I. , Stepanov A.G.
Impact of the Material Hydroxylation on the Possibility of Pentane Isomers Separation by UiO-66 (Zr) MOF: A Combined 2H NMR and MD Study
Microporous and Mesoporous Materials. 2024. V.379. 113283 :1-9. DOI: 10.1016/j.micromeso.2024.113283 WOS Scopus OpenAlex

Поступила в редакцию:	17 мая 2024 г.
Принята к публикации:	2 авг. 2024 г.
Опубликована online:	3 авг. 2024 г.
Опубликована в печати:	1 нояб. 2024 г.

Web of science:	WOS:001291162400001
Scopus:	2-s2.0-85200600291
OpenAlex:	W4401297432

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