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 Научная публикация
| Журнал |
The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
||||
|---|---|---|---|---|---|
| Вых. Данные | Год: 2021, Том: 125, Номер: 24, Страницы: 13391–13400 Страниц : 10 DOI: 10.1021/acs.jpcc.1c02849 | ||||
| Ключевые слова | Butane; Computational chemistry; Diffusion barriers; Hydrocarbon refining; Hydrocarbons; Isomers; Membranes; Metal-Organic Frameworks; Organometallics; Separation | ||||
| Авторы |
|
||||
| Организации |
|
Информация о финансировании (3)
| 1 | Российский фонд фундаментальных исследований | 18-29-04009 |
| 2 | Министерство науки и высшего образования Российской Федерации (с 15 мая 2018) | 0239-2021-0003 |
| 3 | Российский фонд фундаментальных исследований | 19-33-90026 (АААА-А19-119100390010-3) |
Реферат:
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.
Библиографическая ссылка:
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 CAPlus 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 CAPlus OpenAlex
Даты:
| Поступила в редакцию: | 30 мар. 2021 г. |
| Принята к публикации: | 12 мая 2021 г. |
| Опубликована online: | 14 июн. 2021 г. |
| Опубликована в печати: | 24 июн. 2021 г. |
Идентификаторы БД:
| Web of science: | WOS:000668350500031 |
| Scopus: | 2-s2.0-85108879627 |
| РИНЦ: | 46853911 |
| Chemical Abstracts: | 2021:1294875 |
| OpenAlex: | W3171649417 |