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Adsorption of Gases in Metal Organic Materials: Comparison of Simulations and Experiments
Abstract
Molecular simulations using standard force fields have been carried out to model the adsorption of various light gases on a number of different metal organic framework-type materials. The results have been compared with the available experimental data to test the validity of the model potentials. We observe good agreement between simulations and experiments for a number of different cases and very poor agreement in other cases. Possible reasons for the discrepancy in simulated and measured isotherms are discussed. We predict hydrogen adsorption isotherms at 77 and 298 K in a number of different metal organic framework materials. The importance of quantum diffraction effects and framework charges on the adsorption of hydrogen at 77 K is discussed. Our calculations indicate that at room temperature none of the materials that we have tested is able to meet the requirements for on-board hydrogen storage for fuel cell vehicles. We have calculated the volume available in a given sorbent at a specified adsorption energy (density of states). We discuss how this density of states can be used to assess the effectiveness of a sorbent material for hydrogen storage.
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Citations
Cited by
Getman, R. B., Bae, Y.-S., Wilmer, C. E., & Snurr, R. Q. (2012) · Chemical Reviews · doi:10.1021/cr200217c · Cited by 1,196
Optimum Conditions for Adsorptive Storage
Bhatia, S. K., & Myers, A. L. (2006) · Langmuir · doi:10.1021/la0523816 · Cited by 1,113
Hydrogen Adsorption in Metal–Organic Frameworks: Cu‐MOFs and Zn‐MOFs Compared
Panella, B., Hirscher, M., Pütter, H., & Müller, U. (2006) · Advanced Functional Materials · doi:10.1002/adfm.200500561 · Cited by 718
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
Separation of CO2 from CH4 Using Mixed-Ligand Metal−Organic Frameworks
Bae, Y.-S., Mulfort, K. L., Frost, H., Ryan, P., Punnathanam, S., Broadbelt, L. J., Hupp, J. T., & Snurr, R. Q. (2008) · Langmuir · doi:10.1021/la800555x · Cited by 598
Han, S. S., Mendoza-Cortés, J. L., & Goddard III, W. A. (2009) · Chemical Society Reviews · doi:10.1039/b802430h · Cited by 594
The 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
Keskin, S., Liu, J., Rankin, R. B., Johnson, J. K., & Sholl, D. S. (2009) · Industrial & Engineering Chemistry Research · doi:10.1021/ie800666s · Cited by 310
Self-citationQuantum-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
Liu, B., & Smit, B. (2009) · Langmuir · doi:10.1021/la900823d · Cited by 302
Hydrogen storage in metal–organic frameworks
Lin, X., Jia, J., Hubberstey, P., Schröder, M., & Champness, N. R. (2007) · CrystEngComm · doi:10.1039/b706207a · Cited by 290
Gas Adsorption Properties of the Chromium-Based Metal Organic Framework MIL-101
Chowdhury, P., Bikkina, C., & Gumma, S. (2009) · The Journal of Physical Chemistry C · doi:10.1021/jp811418r · Cited by 269
Molecular Screening of Metal−Organic Frameworks for CO2 Storage
Babarao, R., & Jiang, J. (2008) · Langmuir · doi:10.1021/la800369s · Cited by 258
Ab Initio Study of Hydrogen Adsorption in MOF-5
Sillar, K., Hofmann, A., & Sauer, J. (2009) · Journal of the American Chemical Society · doi:10.1021/ja8099079 · Cited by 254
Performance-Based Screening of Porous Materials for Carbon Capture
Farmahini, A. H., Krishnamurthy, S., Friedrich, D., Brandani, S., & Sarkisov, L. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c01266 · Cited by 7
Metadata
- Authors
- Garberoglio, G., Skoulidas, A. I., & Johnson, J. K.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2005-06-21
- Volume
- 109
- Issue
- 27
- Pages
- 13094-13103
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2063716026
- Cited by
- 389
- References
- 0
- FWCI
- 19.69
- Type
- journal article
- Language
- en
- Open access
- closed
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