Effects of surface area, free volume, and heat of adsorption on hydrogen uptake in metal-organic frameworks

Houston Frost, Tina Düren, Randall Q Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

489 Scopus citations

Abstract

Grand canonical Monte Carlo simulations were performed to predict adsorption isotherms for hydrogen in a series of 10 isoreticular metal-organic frameworks (IRMOFs). The results show acceptable agreement with the limited experimental results from the literature. The effects of surface area, free volume, and heat of adsorption on hydrogen uptake were investigated by performing simulations over a wide range of pressures on this set of materials, which all have the same framework topology and surface chemistry but varying pore sizes. The results reveal the existence of three adsorption regimes: at low pressure (loading), hydrogen uptake correlates with the heat of adsorption; at intermediate pressure, uptake correlates with the surface area; and at the highest pressures, uptake correlates with the free volume. The accessible surface area and free volume, calculated from the crystal structures, were also used to estimate the potential of these materials to meet gravimetric and volumetric targets for hydrogen storage in IRMOFs.

Original languageEnglish (US)
Pages (from-to)9565-9570
Number of pages6
JournalJournal of Physical Chemistry B
Volume110
Issue number19
DOIs
StatePublished - May 18 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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