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NMR studies of benzene mobility in metal-organic framework MOF-5

Published online by Cambridge University Press:  11 August 2011

S. Hertel ,
M. Wehring ,
S. Amirjalayer ,
M. Gratz ,
J. Lincke ,
H. Krautscheid ,
R. Schmid  and
F. Stallmach
S. Hertel
Affiliation:
Fakultät für Physik und Geowissenschaften, Universität Leipzig, Linnéstrasse 5, 04103 Leipzig, Germany
M. Wehring
Affiliation:
Fakultät für Physik und Geowissenschaften, Universität Leipzig, Linnéstrasse 5, 04103 Leipzig, Germany
S. Amirjalayer
Affiliation:
Lehrstuhl für Anorganische Chemie II, Ruhr-Universität Bochum, 44780 Bochum, Germany
M. Gratz
Affiliation:
Fakultät für Physik und Geowissenschaften, Universität Leipzig, Linnéstrasse 5, 04103 Leipzig, Germany
J. Lincke
Affiliation:
Fakultät für Chemie und Mineralogie, Universität Leipzig, Johannisallee 29, 04103 Leipzig, Germany
H. Krautscheid
Affiliation:
Fakultät für Chemie und Mineralogie, Universität Leipzig, Johannisallee 29, 04103 Leipzig, Germany
R. Schmid
Affiliation:
Lehrstuhl für Anorganische Chemie II, Ruhr-Universität Bochum, 44780 Bochum, Germany
F. Stallmach*
Affiliation:
Fakultät für Physik und Geowissenschaften, Universität Leipzig, Linnéstrasse 5, 04103 Leipzig, Germany
*
ae-mail: [email protected]

Abstract

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The concentration and temperature dependence of the self-diffusion of benzene adsorbed in the metal-organic framework MOF-5 (IRMOF-1) is studied by pulsed field gradient (PFG) NMR spectroscopy. When increasing the loading from 10 to 20 molecules per unit cell of MOF-5, the experimental diffusion data drop by a factor of about 3 while current molecular dynamic (MD) simulations predict slightly increasing diffusion coefficients for this range of loadings. The observation is rationalized using the recently predicted clustering of adsorbate molecules in microporous systems for temperatures well below the adsorbate critical temperature. Necessary improvements of molecular simulation models for predicting diffusivities under such conditions are discussed.

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 55 , Issue 2: International Symposium on Flexible Organic Electronics 2010 (ISFOE) , August 2011 , 20702
Copyright
© EDP Sciences, 2011

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