Mobility and Separation of Linear and Branched С5 Alkanes in UiO-66 (Zr) Probed by 2H NMR and MD Simulations | Sciact - CRIS-система Института катализа

Mobility and Separation of Linear and Branched С5 Alkanes in UiO-66 (Zr) Probed by 2H NMR and MD Simulations Научная публикация

Журнал

PCCP: Physical Chemistry Chemical Physics
ISSN: 1463-9076 , E-ISSN: 1463-9084

Вых. Данные

Год: 2023, Том: 25, Страницы: 27516-27523 Страниц : 8 DOI: 10.1039/d3cp02601a

Ключевые слова

METAL-ORGANIC FRAMEWORK; ADSORPTION; DYNAMICS; ISOMERS; SELECTIVITY; PENTANE; BUTANE; ZSM-5; MOF

Авторы

Khudozhitkov Alexander E. ^1,2 , Plekhanov Mikhail S. 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)

0239-2021-0003

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.

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 CAPlusCA PMID OpenAlex

Поступила в редакцию:	5 июн. 2023 г.
Принята к публикации:	27 сент. 2023 г.
Опубликована online:	28 сент. 2023 г.
Опубликована в печати:	18 окт. 2023 г.

Web of science:	WOS:001079060500001
Scopus:	2-s2.0-85174540721
РИНЦ:	55291970
Chemical Abstracts:	2023:2067942
Chemical Abstracts (print):	184:224369
PMID (PubMed):	37800380
OpenAlex:	W4387145586

БД	Цитирований
Web of science	1
Scopus	1