Diffusion of benzene in the breathing metal-organic framework MIL-53(Cr): A joint experimental-computational investigation

D. I. Kolokolov, H. Jobic, S. Rives, P. G. Yot, J. Ollivier, P. Trens, A. G. Stepanov, G. Maurin

Результат исследования: Научные публикации в периодических изданияхстатья

26 Цитирования (Scopus)

Аннотация

A combination of experimental (quasi-elastic neutron scattering and 2H NMR) and computational (molecular dynamics) tools was used to uncover the molecular mobility of benzene trapped inside the flexible channel-type MIL-53 (Cr3+) MOF. This material was shown to undergo a contraction of the structure upon benzene adsorption with the formation of a narrow pore phase with a smaller aperture. This confinement was found to strongly influence the dynamics of the guest: benzene diffuses in a region centered in the middle of the pore by a 1D-jump translational mechanism along the tunnel ruled by the presence of the μ2-OH groups present at the MOF pore wall. This translational diffusion is combined with a fast uniaxial rotational motion around the C6-axis. Any other rotational motion that involves the tumbling of the phenyl rings about the channel axis is much less probable due to a high activation energy barrier (49 kJ mol-1). In this way benzene can be pictured as a rotating disc that diffuses rapidly through the central part of the channel by short jumps between neighboring low energy basins located in the vicinity of the μ2-OH groups of the MIL-53 channels.

Язык оригиналаанглийский
Страницы (с-по)8217-8225
Число страниц9
ЖурналJournal of Physical Chemistry C
Том119
Номер выпуска15
DOI
СостояниеОпубликовано - 16 апр 2015

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