Molecular modeling to improve hydrogen adsorption in metal-organic frameworks

Houston Frost*, Randall Q. Snurr

*Corresponding author for this work

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


Metal-organic frameworks (MOF) are a new class of nanoporous materials with potential applications in adsorption separations, catalysis, and gas storage. Strategies for improving the heat of adsorption were studied. Room-temperature grand canonical Monte Carlo simulations were performed in which the adsorbate/ MOF interaction is artificially increased. New mixed-ligand MOF were also evaluated through GCMC simulations. Some of these new MOF allowed for ligand reduction and the introduction of counter-balancing cations. The increased polarizability of the reduced ligands and the electric fields generated by the cations are expected to improve the heat of adsorption. This effect was tested using quantum chemical calculations of hydrogen binding to reduced ligand/cation complexes. This is an abstract of a paper presented at the 2006 AIChE National Meeting (San Francisco, CA 11/12-17/2006).

Original languageEnglish (US)
Title of host publication2006 AIChE Annual Meeting
StatePublished - 2006
Event2006 AIChE Annual Meeting - San Francisco, CA, United States
Duration: Nov 12 2006Nov 17 2006

Publication series

NameAIChE Annual Meeting, Conference Proceedings


Other2006 AIChE Annual Meeting
Country/TerritoryUnited States
CitySan Francisco, CA

ASJC Scopus subject areas

  • Biotechnology
  • General Chemical Engineering
  • Bioengineering
  • Safety, Risk, Reliability and Quality


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