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:
-
- Univ. of Delaware, Newark, DE (United States); Univ. of Tennessee, Knoxville, TN (United States)
- Univ. of Tennessee, Knoxville, TN (United States)
- Publication Date:
- 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:
- Journal Article: 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.
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
Xiong, Ruichang, and Keffer, David J. 2011.
"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.
@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},
url = {https://www.osti.gov/biblio/1564774},
journal = {Journal of Renewable and Sustainable Energy},
issn = {1941-7012},
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}
}
Web of Science
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Works referencing / citing this record:
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