High-throughput screening of porous crystalline materials for hydrogen storage capacity near room temperature

Yamil J. Colón, David Fairen-Jimenez, Christopher E. Wilmer, Randall Q. Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

96 Scopus citations


The hydrogen storage capabilities of 18 383 porous crystalline structures possessing various degrees of Mg functionalization and diverse physical properties were assessed through combined grand canonical Monte Carlo (GCMC) and quantum mechanical approaches. GCMC simulations were performed for pressures of 2 and 100 bar at a temperature of 243 K. Absolute uptake at 100 bar and deliverable capacity between 100 and 2 bar were calculated. Maximum absolute and deliverable gravimetric capacities were 9.35 and 9.12 wt %, respectively. Volumetrically, absolute and deliverable capacities were 51 and 30 g/L, respectively. The results reveal relationships between hydrogen uptake and the physical properties of the materials. We show that the introduction of an optimum amount of magnesium alkoxide to increase the isosteric heat of adsorption is a promising strategy to improve hydrogen uptake and delivery near ambient temperature.

Original languageEnglish (US)
Pages (from-to)5383-5389
Number of pages7
JournalJournal of Physical Chemistry C
Issue number10
StatePublished - Mar 13 2014

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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