Computational investigations of hydrogen storage in metal-organic frameworks

Houston Frost*, Paul J. Dalach, Donald E Ellis, Randall Q Snurr

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Recent experimental and modeling studies have suggested that metal-organic frameworks (MOF) may be promising materials to meet desired targets for hydrogen storage. Classical atomistic simulations were carried out in which the heat of adsorption was artificially increased by modifying the framework Lennard-Jones parameters. The results provide guidelines for how much the heat of adsorption must be increased for a given framework structure to meet the DOE targets for hydrogen storage. A graph showing the heats of adsorption that must be attained as a function of the MOF free volume to meet the target levels of adsorption was developed. This is an abstract of a paper presented at the 2007 AIChE Annual Meeting (Salt Lake City, UT 11/4-9/2007).

Original languageEnglish (US)
Title of host publication2007 AIChE Annual Meeting
StatePublished - Dec 1 2007
Event2007 AIChE Annual Meeting - Salt Lake City, UT, United States
Duration: Nov 4 2007Nov 9 2007


Other2007 AIChE Annual Meeting
Country/TerritoryUnited States
CitySalt Lake City, UT

ASJC Scopus subject areas

  • Biotechnology
  • Chemical Engineering(all)
  • Bioengineering
  • Safety, Risk, Reliability and Quality


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