Issue 22, 2008

Molecular simulation of hydrogen diffusion in interpenetrated metal–organic frameworks

Abstract

In this work a combined molecular dynamics simulation and dynamically corrected transition-state theory (dcTST) study was performed to investigate the effect of interpenetration (catenation) on hydrogen diffusion in metal–organic frameworks (MOFs) as well as their relationships. The results on 10 isoreticular MOFs (IRMOFs) with and without interpenetration show that catenation can reduce hydrogen diffusivity by a factor of 2 to 3 at room temperature, and for the interpenetrated IRMOFs with multi-pores of different sizes, free volume can serve as a measure for hydrogen diffusivity: the bigger the free volume, the larger the hydrogen diffusivity. In addition, the present work shows that dcTST can directly reveal the influence of the MOF structure on hydrogen diffusivity, which is a powerful tool for providing a better understanding of the relationship between gas diffusivity and MOF structure.

Graphical abstract: Molecular simulation of hydrogen diffusion in interpenetrated metal–organic frameworks

Article information

Article type
Paper
Submitted
28 Jan 2008
Accepted
10 Mar 2008
First published
08 Apr 2008

Phys. Chem. Chem. Phys., 2008,10, 3244-3249

Molecular simulation of hydrogen diffusion in interpenetrated metal–organic frameworks

B. Liu, Q. Yang, C. Xue, C. Zhong and B. Smit, Phys. Chem. Chem. Phys., 2008, 10, 3244 DOI: 10.1039/B801494A

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