A novel method to measure diffusion coefficients in porous metal-organic frameworks

Olexandra Zybaylo, Osama Shekhah, Hui Wang, Maxim Tafipolsky, Rochus Schmid, Diethelm Johannsmann, Christof Wöll*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

113 Scopus citations


We present a novel method to determine diffusion constants of small molecules within highly porous metal-organic frameworks (MOFs). The method is based on the recently proposed liquid-phase epitaxy (LPE) process to grow MOF thin films (SURMOFs) on appropriately functionalized substrates, in particular on organic surfaces exposed by thiolate-based self-assembled monolayers (SAMs). By applying the LPE-method to SAM-coated quartz crystals, the time-dependence of the mass-uptake of the MOF when exposing it to a gas is measured by a quartz-crystal microbalance (QCM). The homogenous nature of the SURMOFs together with their well-defined thickness allow to analyze the QCM-data using Fickian diffusion to yield the diffusion constant. We demonstrate the potential of this method for the case of pyridine diffusion within HKUST-1 (Cu3(BTC) 2) MOF, for which the diffusion coefficient at room temperature is found to amount to 1.5 × 10-19 m2 s-1. Assuming a Fickian diffusion and a hopping mechanism, we yield a binding energy of 0.78 eV of the pyridine to the Cu2+ sites within the HKUST-1 MOF, a value in good agreement with the results of precise ab initio quantum chemistry calculations.

Original languageEnglish (US)
Pages (from-to)8092-8097
Number of pages6
JournalPhysical Chemistry Chemical Physics
Issue number28
StatePublished - Jul 28 2010
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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