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Zoekopdracht: faculteit: "FNWI" en publicatiejaar: "2008"

AuteursB. Liu, Q. Yang, C. Xue, C. Zhong, B. Smit
TitelMolecular simulation of hydrogen diffusion in interpenetrated metal–organic frameworks
TijdschriftPCCP. Physical Chemistry Chemical Physics
Jaargang10
Jaar2008
Nummer22
Pagina's3244-3249
ISSN14639076
FaculteitFaculteit der Natuurwetenschappen, Wiskunde en Informatica
Instituut/afd.FNWI: Van 't Hoff Institute for Molecular Sciences (HIMS)
SamenvattingIn 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.
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