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

Abstract

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.

Authors:

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)

Publication Date:: Wed Oct 19 00:00:00 EDT 2011

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

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

OSTI Identifier:: 1564774

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Renewable and Sustainable Energy

Additional Journal Information:: Journal Volume: 3; Journal Issue: 5; Journal ID: ISSN 1941-7012

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 08 HYDROGEN

Citation Formats


                    Xiong, Ruichang, and Keffer, David J. Molecular simulations of H2 adsorption in metal-porphyrin frameworks: A potential new material evaluation.  United States: N. p., 2011. 
Web.  doi:10.1063/1.3655373.

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                    Xiong, Ruichang, & Keffer, David J. Molecular simulations of H2 adsorption in metal-porphyrin frameworks: A potential new material evaluation.  United States.  https://doi.org/10.1063/1.3655373

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                    Xiong, Ruichang, and Keffer, David J. Wed .  
"Molecular simulations of H2 adsorption in metal-porphyrin frameworks: A potential new material evaluation".  United States.  https://doi.org/10.1063/1.3655373.  https://www.osti.gov/servlets/purl/1564774.

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@article{osti_1564774,

  title        = {Molecular simulations of H2 adsorption in metal-porphyrin frameworks: A potential new material evaluation},

  author       = {Xiong, Ruichang and Keffer, David J.},

  abstractNote = {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.},

  doi          = {10.1063/1.3655373},

  journal      = {Journal of Renewable and Sustainable Energy},

  number       = 5,

  volume       = 3,

  place        = {United States},

  year         = {Wed Oct 19 00:00:00 EDT 2011},

  month        = {Wed Oct 19 00:00:00 EDT 2011}

}

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Works referencing / citing this record:

Palladium-catalyzed amination of meso-(bromophenyl)porphyrins with diamines and azamacrocycles
journal, January 2014

Mikhalitsyna, E. A.; Tyurin, V. S.; Khrustalev, V. N.
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Title: Molecular simulations of H2 adsorption in metal-porphyrin frameworks: A potential new material evaluation

Abstract

Citation Formats

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

Modelling of hydrogen adsorption in the metal organic framework MOF5
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Storage of hydrogen in single-walled carbon nanotubes
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Effects of Surface Area, Free Volume, and Heat of Adsorption on Hydrogen Uptake in Metal−Organic Frameworks
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Adsorption in Porous Materials at High Pressure: Theory and Experiment
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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
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Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1
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Hydrogen storage on superactivated carbon at refrigeration temperatures
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Supermolecular Building Blocks (SBBs) for the Design and Synthesis of Highly Porous Metal-Organic Frameworks
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The Lennard-Jones equation of state revisited
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Hydrogen Storage in Microporous Metal-Organic Frameworks
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