Molecular simulations of H2 adsorption in metal-porphyrin frameworks: A potential new material evaluation

Xiong, Ruichang; Keffer, David J.

doi:10.1063/1.3655373

Title: Molecular simulations of H₂ adsorption in metal-porphyrin frameworks: A potential new material evaluation

Journal Article · Wed Oct 19 00:00:00 EDT 2011 · Journal of Renewable and Sustainable Energy

DOI:https://doi.org/10.1063/1.3655373· OSTI ID:1564774

Xiong, Ruichang ^[1]; Keffer, David J. ^[2]

Univ. of Delaware, Newark, DE (United States); Univ. of Tennessee, Knoxville, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States)

Path integral grand canonical Monte Carlo (PI-GCMC) simulations using standard force fields are typically 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 reflected 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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE); USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1564774

Journal Information:: Journal of Renewable and Sustainable Energy, Vol. 3, Issue 5; ISSN 1941-7012

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 4 works

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Palladium-catalyzed amination of meso-(bromophenyl)porphyrins with diamines and azamacrocycles Mikhalitsyna, E. A.; Tyurin, V. S.; Khrustalev, V. N. Dalton Transactions, Vol. 43, Issue 9 https://doi.org/10.1039/c3dt52685b	journal	January 2014

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