The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Design Requirements for Metal-Organic Frameworks as Hydrogen Storage Materials
Abstract
Storing an acceptable density of hydrogen in porous materials by physisorption at room temperature and reasonable pressures is a challenging problem. Metal-organic frameworks (MOFs) are a new class of nanoporous materials that have shown early promise for meeting this goal. They have extremely large specific surface areas, but the heats of adsorption to date are too low to provide significant storage at room temperature. In this work, molecular simulations are used to provide guidelines for the design of MOFs for hydrogen storage. To learn how much the heat of adsorption must be increased to meet current targets, we artificially increase the hydrogen/MOF Lennard-Jones attraction. The correlation of the amount of hydrogen adsorbed with the heat of adsorption, the surface area, and the free volume is revisited. We also review the distinction between excess and absolute adsorption and show that comparing the density of hydrogen within the free volume of materials provides useful insight. The simulation results yield a graph showing the required heats of adsorption as a function of the free volume to meet gravimetric and volumetric storage targets at room temperature and 120 bar.
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Cites
Materials for hydrogen storage
Züttel, A. (2003) · Materials Today · doi:10.1016/s1369-7021(03)00922-2 · Cited by 2,216
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Self-citationYang, J., Sudik, A., Wolverton, C., & Siegel, D. J. (2010) · Chem. Soc. Rev. · doi:10.1039/b802882f · Cited by 1,227
Getman, R. B., Bae, Y.-S., Wilmer, C. E., & Snurr, R. Q. (2012) · Chemical Reviews · doi:10.1021/cr200217c · Cited by 1,196
Self-citationLin, X., Telepeni, I., Blake, A. J., Dailly, A., Brown, C. M., Simmons, J. M., Zoppi, M., Walker, G. S., Thomas, K. M., Mays, T. J., et al. (2009) · Journal of the American Chemical Society · doi:10.1021/ja806624j · Cited by 768
Using molecular simulation to characterise metal–organic frameworks for adsorption applications
Düren, T., Bae, Y.-S., & Snurr, R. Q. (2009) · Chemical Society Reviews · doi:10.1039/b803498m · Cited by 677
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High-throughput computational screening of metal–organic frameworks
Colón, Y. J., & Snurr, R. Q. (2014) · Chem. Soc. Rev. · doi:10.1039/c4cs00070f · Cited by 470
Self-citationThe current status of hydrogen storage in metal–organic frameworks
Zhao, D., Yuan, D., & Zhou, H.-C. (2008) · Energy & Environmental Science · doi:10.1039/b808322n · Cited by 443
Hydrogen Storage in Metal–Organic Frameworks
Hu, Y. H., & Zhang, L. (2010) · Advanced Materials · doi:10.1002/adma.200902096 · Cited by 403
New sorbents for hydrogen storage by hydrogen spillover – a review
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Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
Odoh, S. O., Cramer, C. J., Truhlar, D. G., & Gagliardi, L. (2015) · Chemical Reviews · doi:10.1021/cr500551h · Cited by 306
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Metadata
- Authors
- Frost, H., & Snurr, R. Q.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2007-11-22
- Volume
- 111
- Issue
- 50
- Pages
- 18794-18803
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2073409266
- Cited by
- 214
- References
- 1
- FWCI
- 15.88
- Type
- journal article
- Language
- en
- Open access
- closed
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