The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Theoretical Limits of Hydrogen Storage in Metal–Organic Frameworks: Opportunities and Trade-Offs
Open accessAbstract
Abstract Because of their high surface areas, crystallinity, and tunable properties, metal–organic frameworks (MOFs) have attracted intense interest as next-generation materials for gas capture and storage. While much effort has been devoted to the discovery of new MOFs, a vast catalog of existing MOFs resides within the Cambridge Structural Database (CSD), many of whose gas uptake properties have not been assessed. Here we employ data mining and automated structure analysis to identify, “cleanup,” and rapidly predict the hydrogen storage properties of these compounds. Approximately 20 000 candidate compounds were generated from the CSD using an algorithm that removes solvent/guest molecules. These compounds were then characterized with respect to their surface area and porosity. Employing the empirical relationship between excess H2 uptake and surface area, we predict the theoretical total hydrogen storage capacity for the subset of ∼4000 compounds exhibiting nontrivial internal porosity. Our screening identifies several overlooked compounds having high theoretical capacities; these compounds are suggested as targets of opportunity for additional experimental characterization. More importantly, screening reveals that the relationship between gravimetric and volumetric H2 density is concave downward, with maximal volumetric performance occurring for surface areas of 3100–4800 m2/g. We conclude that H2 storage in MOFs will not benefit from further improvements in surface area alone. Rather, discovery efforts should aim to achieve moderate mass densities and surface areas simultaneously, while ensuring framework stability upon solvent removal.
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Cites
Opportunities and challenges for a sustainable energy future
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Large-scale screening of hypothetical metal–organic frameworks
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Haldoupis, E., Nair, S., & Sholl, D. S. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c0cp02766a · Cited by 89
Cited by
Moghadam, P. Z., Li, A., Wiggin, S. B., Tao, A., Maloney, A. G. P., Wood, P. A., Ward, S. C., & Fairen-Jimenez, D. (2017) · Chemistry of Materials · doi:10.1021/acs.chemmater.7b00441 · Cited by 1,082
(2021) · doi:10.1016/j.rser.2021.111311 · Cited by 850
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
Hydrogen Storage Materials for Mobile and Stationary Applications: Current State of the Art
Lai, Q., Paskevicius, M., Sheppard, D. A., Buckley, C. E., Thornton, A. W., Hill, M. R., Gu, Q., Mao, J., Huang, Z., Liu, H. K., et al. (2015) · ChemSusChem · doi:10.1002/cssc.201500231 · Cited by 414
Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage
Gómez-Gualdrón, D. A., Colón, Y. J., Zhang, X., Wang, T. C., Chen, Y.-S., Hupp, J. T., Yildirim, T., Farha, O. K., Zhang, J., & Snurr, R. Q. (2016) · Energy & Environmental Science · doi:10.1039/c6ee02104b · Cited by 332
Colón, Y. J., Gómez-Gualdrón, D. A., & Snurr, R. Q. (2017) · Crystal Growth & Design · doi:10.1021/acs.cgd.7b00848 · Cited by 321
Chung, Y. G., Gómez-Gualdrón, D. A., Li, P., Leperi, K. T., Deria, P., Zhang, H., Vermeulen, N. A., Stoddart, J. F., You, F., Hupp, J. T., et al. (2016) · Science Advances · doi:10.1126/sciadv.1600909 · Cited by 321
Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks
Bucior, B. J., Bobbitt, N. S., Islamoglu, T., Goswami, S., Gopalan, A., Yildirim, T., Farha, O. K., Bagheri, N., & Snurr, R. Q. (2019) · Molecular Systems Design & Engineering · doi:10.1039/c8me00050f · Cited by 308
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
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In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials
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Text Mining Metal–Organic Framework Papers
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(2020) · doi:10.1016/j.carbon.2020.01.099 · Cited by 44
Stability of MOF-5 in a hydrogen gas environment containing fueling station impurities
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Self-citationPerformance-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
- Goldsmith, J., Wong-Foy, A. G., Cafarella, M. J., & Siegel, D. J.
- Venue
- Chemistry of Materials
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-08-13
- Volume
- 25
- Issue
- 16
- Pages
- 3373-3382
- ISSN
- 0897-4756 (ISSN-L)
- 1520-5002
- OpenAlex
- W2326957997
- Cited by
- 277
- References
- 3
- FWCI
- 8.96
- Type
- journal article
- Language
- en
- Open access
- hybrid
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