Design requirements for metal-organic frameworks as hydrogen storage materials

Houston Frost, Randall Q Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

191 Scopus citations


Storing an acceptable density of hydrogen in porous materials by physisorption at room temperature and reasonable pressures is a challenging problem. Metal-organic frameworks (MOFs) are a new class of nanoporous materials that have shown early promise for meeting this goal. They have extremely large specific surface areas, but the heats of adsorption to date are too low to provide significant storage at room temperature. In this work, molecular simulations are used to provide guidelines for the design of MOFs for hydrogen storage. To learn how much the heat of adsorption must be increased to meet current targets, we artificially increase the hydrogen/MOF Lennard-Jones attraction. The correlation of the amount of hydrogen adsorbed with the heat of adsorption, the surface area, and the free volume is revisited. We also review the distinction between excess and absolute adsorption and show that comparing the density of hydrogen within the free volume of materials provides useful insight. The simulation results yield a graph showing the required heats of adsorption as a function of the free volume to meet gravimetric and volumetric storage targets at room temperature and 120 bar.

Original languageEnglish (US)
Pages (from-to)18794-18803
Number of pages10
JournalJournal of Physical Chemistry C
Issue number50
StatePublished - Dec 20 2007

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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