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Effects of Surface Area, Free Volume, and Heat of Adsorption on Hydrogen Uptake in Metal−Organic Frameworks
Abstract
Grand canonical Monte Carlo simulations were performed to predict adsorption isotherms for hydrogen in a series of 10 isoreticular metal-organic frameworks (IRMOFs). The results show acceptable agreement with the limited experimental results from the literature. The effects of surface area, free volume, and heat of adsorption on hydrogen uptake were investigated by performing simulations over a wide range of pressures on this set of materials, which all have the same framework topology and surface chemistry but varying pore sizes. The results reveal the existence of three adsorption regimes: at low pressure (loading), hydrogen uptake correlates with the heat of adsorption; at intermediate pressure, uptake correlates with the surface area; and at the highest pressures, uptake correlates with the free volume. The accessible surface area and free volume, calculated from the crystal structures, were also used to estimate the potential of these materials to meet gravimetric and volumetric targets for hydrogen storage in IRMOFs.
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Cited by
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Willems, T. F., Rycroft, C. H., Kazi, M., Meza, J. C., & Haranczyk, M. (2012) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2011.08.020 · Cited by 1,925
Large-scale screening of hypothetical metal–organic frameworks
Wilmer, C. E., Leaf, M., Lee, C. Y., Farha, O. K., Hauser, B. G., Hupp, J. T., & Snurr, R. Q. (2012) · Nature Chemistry · doi:10.1038/nchem.1192 · Cited by 1,439
Self-citationDevelopment and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture
Bae, Y., & Snurr, R. Q. (2011) · Angewandte Chemie International Edition · doi:10.1002/anie.201101891 · Cited by 1,208
Self-citationKökçam-Demir, Ü., Goldman, A., Esrafili, L., Gharib, M., Morsali, A., Weingart, O., & Janiak, C. (2020) · Chemical Society Reviews · doi:10.1039/c9cs00609e · Cited by 895
Ligand design for functional metal–organic frameworks
Almeida Paz, F. A., Klinowski, J., Vilela, S. M. F., Tomé, J. P. C., Cavaleiro, J. A. S., & Rocha, J. (2012) · Chem. Soc. Rev. · doi:10.1039/c1cs15055c · Cited by 855
Metadata
- Authors
- Frost, H., Düren, T., & Snurr, R. Q.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-04-22
- Volume
- 110
- Issue
- 19
- Pages
- 9565-9570
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W1972429571
- Cited by
- 595
- References
- 0
- FWCI
- 29.07
- Type
- journal article
- Language
- en
- Open access
- closed
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- Frost, H., Düren, T., & Snurr, R. Q. (2006). Effects of Surface Area, Free Volume, and Heat of Adsorption on Hydrogen Uptake in Metal−Organic Frameworks. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp060433%2B
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