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Article
Molecular Simulations of H2 Adsorption in Metal-Porphyrin Frameworks (MPFs): A Potential New Material Evaluation
Journal of Renewable and Sustainable Energy (2010)
  • Ruichang Xiong
  • David Keffer, University of Tennessee - Knoxville
Abstract

Path integral grand canonical Monte Carlo (PI-GCMC) simulations using standard force fields are carried out to calculate the adsorption of H2 in five metal-porphyrin frameworks (MPFs), a new class of metal organic framework (MOF)-type materials. These simulations are performed at 77 K and room temperature (300 K). The adsorption isotherms of H2 in IRMOF-1 and IRMOF-10 are also calculated as a comparison. All calculations indicate that all MPFs adsorbed a higher weight fraction of H2 than both IRMOF-1 and IRMOF-10, with one exception (MPF-2). The gravimetric hydrogen capacities are still well short of practical goals. The MPFs provide additional adsorption sites due to the porphyrin. A statistical mechanical lattice model predicts the adsorption well at room temperature. The prediction by this model showed that a weight fraction of hydrogen of 6 wt. % adsorbed in pores of the size found in IRMOF-1 at ambient temperature and modest pressures required a binding energy of about 17 kJ/mole, which is consistent with other findings.

DOI: http://dx.doi.org/10.1063/1.3655373

Publication Date
2010
Citation Information
Ruichang Xiong and David Keffer. "Molecular Simulations of H2 Adsorption in Metal-Porphyrin Frameworks (MPFs): A Potential New Material Evaluation" Journal of Renewable and Sustainable Energy Vol. 3 (2010)
Available at: http://works.bepress.com/david_keffer/16/