title: 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.
authors.affiliation: Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV, Amsterdam, The Netherlands.
authors.forename: Bei
authors.initials: B
authors.lastname: Liu
authors.forename: Qingyuan
authors.initials: Q
authors.lastname: Yang
authors.forename: Chunyu
authors.initials: C
authors.lastname: Xue
authors.forename: Chongli
authors.initials: C
authors.lastname: Zhong
authors.forename: Berend
authors.initials: B
authors.lastname: Smit
mesh_terms: D000327:Adsorption; D002625:Chemistry, Organic / Q000379:methods*; D003198:Computer Simulation; D004058:Diffusion; D005740:Gases; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical; D015233:Models, Statistical; D008968:Molecular Conformation; D016062:Porosity; D012984:Software; D013696:Temperature; D013816:Thermodynamics
chemical_list: D005740:Gases; D008670:Metals; D006859:Hydrogen