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Diffusion of Xylene Isomers in the MIL-47(V) MOF Material: A Synergic Combination of Computational and Experimental Tools Научная публикация

Журнал The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455
Вых. Данные Год: 2013, Том: 117, Номер: 12, Страницы: 6293-6302 Страниц : 10 DOI: 10.1021/jp400507w
Ключевые слова Activation energy; Crystalline materials; Diffusion; Isomers; Molecular dynamics; Molecules; Nuclear magnetic resonance spectroscopy
Авторы Rives S. 1,2 , Jobic H. 2 , Kolokolov D.I. 3 , Gabrienko A.A. 3 , Stepanov A.G. 3 , Ke Y. 1 , Frick B. 4 , Devic T. 5 , Férey G. 5 , Maurin G. 1
Организации
1 Institut Charles Gerhardt Montpellier, UMR 5253 CNRS, UM2, UM1, ENSCM, Université Montpellier 2, Pl. E. Bataillon, 34095 Montpellier Cedex 05, France
2 Institut de Recherches sur la Catalyse et l’Environnement de Lyon, Université de Lyon 1, CNRS, 2. Av. A. Einstein, 69626 Villeurbanne, France
3 Boreskov Institute of Catalysis, Siberian Branch of Russian Academy of Sciences, Prospekt Akademika Lavrentieva 5, Novosibirsk 630090, Russia
4 Institut Laue Langevin, BP 156, 38042 Grenoble, France
5 Institut Lavoisier, UMR CNRS 8180, Université de Versailles Saint-Quentin-en-Yvelines, 45 avenue des Etats-Unis, 78035 Versailles cedex, France

Информация о финансировании (3)

1 Российский фонд фундаментальных исследований 13-03-00327
2 European Commission 228862 FP7-NMP-2008-LARGE-2 MACADEMIA
3 Министерство образования и науки Российской Федерации

Реферат: The dynamics of xylene isomers in the metal-organic framework MIL-47(V) has been investigated by combining molecular dynamics (MD) simulations and experimental tools including quasi-elastic neutron scattering (QENS) and deuterium nuclear magnetic resonance (H-2 NMR). The experimental and simulated self-diffusion coefficients (D-s) values for each single component isomer are in reasonable agreement in the whole range of temperatures. More interestingly, the simulations predict a nonmonotonous evolution of D-s with the temperature for all xylenes. Such an unusual trend is experimentally confirmed for p-xylene. Two distinct diffusion regimes are elucidated at the microscopic level: a low-temperature regime where the xylene molecules are close to the MIL-47(V) pore wall with a high activation energy barrier for the diffusion and a high-temperature regime where the xylene molecules are mainly located in the center of the channel associated with a lower activation energy for the diffusion. This dynamic behavior remains also true whatever the degree of pore filling. It has been further shown that the diffusivity is only slightly affected when one compares the case of xylenes in single component and in mixture. H-2 NMR experiments enlighten that packing effects and guest-guest interactions are crucial when considering the dynamics of confined xylenes in MIL-47(V).
Библиографическая ссылка: Rives S. , Jobic H. , Kolokolov D.I. , Gabrienko A.A. , Stepanov A.G. , Ke Y. , Frick B. , Devic T. , Férey G. , Maurin G.
Diffusion of Xylene Isomers in the MIL-47(V) MOF Material: A Synergic Combination of Computational and Experimental Tools
The Journal of Physical Chemistry C. 2013. V.117. N12. P.6293-6302. DOI: 10.1021/jp400507w WOS Scopus РИНЦ CAPlusCA OpenAlex
Даты:
Поступила в редакцию: 16 янв. 2013 г.
Принята к публикации: 4 мар. 2013 г.
Опубликована online: 18 мар. 2013 г.
Опубликована в печати: 28 мар. 2013 г.
Идентификаторы БД:
Web of science: WOS:000317032100034
Scopus: 2-s2.0-84875751856
РИНЦ: 20430368
Chemical Abstracts: 2013:368327
Chemical Abstracts (print): 158:458110
OpenAlex: W2099489034
Цитирование в БД:
БД Цитирований
Web of science 45
Scopus 45
РИНЦ 44
OpenAlex 44
Альметрики: