The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Computational Design of Metal–Organic Frameworks Based on Stable Zirconium Building Units for Storage and Delivery of Methane
Abstract
A metal–organic framework (MOF) with high volumetric deliverable capacity for methane was synthesized after being identified by computational screening of 204 hypothetical MOF structures featuring (Zr 6 O 4 )(OH) 4 (CO 2 ) n inorganic building blocks. The predicted MOF ( NU-800 ) has an fcu topology in which zirconium nodes are connected via ditopic 1,4-benzenedipropynoic acid linkers. Based on our computer simulations, alkyne groups adjacent to the inorganic zirconium nodes provide more efficient methane packing around the nodes at high pressures. The high predicted gas uptake properties of this new MOF were confirmed by high-pressure isotherm measurements over a large temperature and pressure range. The measured methane deliverable capacity of NU-800 between 65 and 5.8 bar is 167 cc(STP)/cc (0.215 g/g), the highest among zirconium-based MOFs. High-pressure uptake values of H 2 and CO 2 are also among the highest reported. These high gas uptake characteristics, along with the expected highly stable structure of NU-800, make it a promising material for gas storage applications.
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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
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From fundamentals to applications: a toolbox for robust and multifunctional MOF materials
Kirchon, A., Feng, L., Drake, H. F., Joseph, E. A., & Zhou, H.-C. (2018) · Chemical Society Reviews · doi:10.1039/c8cs00688a · Cited by 1,448
Understanding the diversity of the metal-organic framework ecosystem
Moosavi, S. M., Nandy, A., Jablonka, K. M., Ongari, D., Janet, J. P., Boyd, P. G., Lee, Y., Smit, B., & Kulik, H. J. (2020) · Nature Communications · doi:10.1038/s41467-020-17755-8 · Cited by 622
Stable Metal–Organic Frameworks with Group 4 Metals: Current Status and Trends
Yuan, S., Qin, J.-S., Lollar, C. T., & Zhou, H.-C. (2018) · ACS Central Science · doi:10.1021/acscentsci.8b00073 · Cited by 561
Ultrahigh Surface Area Zirconium MOFs and Insights into the Applicability of the BET Theory
Wang, T. C., Bury, W., Gómez-Gualdrón, D. A., Vermeulen, N. A., Mondloch, J. E., Deria, P., Zhang, K., Moghadam, P. Z., Sarjeant, A. A., Snurr, R. Q., et al. (2015) · Journal of the American Chemical Society · doi:10.1021/ja512973b · Cited by 425
Self-citationLi, P., Moon, S.-Y., Guelta, M. A., Harvey, S. P., Hupp, J. T., & Farha, O. K. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.6b03673 · Cited by 365
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Metadata
- Authors
- Gomez-Gualdron, D. A., Gutov, O. V., Krungleviciute, V., Borah, B., Mondloch, J. E., Hupp, J. T., Yildirim, T., Farha, O. K., & Snurr, R. Q.
- Venue
- Chemistry of Materials
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-09-26
- Volume
- 26
- Issue
- 19
- Pages
- 5632-5639
- ISSN
- 0897-4756 (ISSN-L)
- 1520-5002
- OpenAlex
- W2079808548
- Cited by
- 231
- References
- 1
- FWCI
- 11.29
- Type
- journal article
- Language
- en
- Open access
- closed
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- Gomez-Gualdron, D. A., Gutov, O. V., Krungleviciute, V., Borah, B., Mondloch, J. E., Hupp, J. T., Yildirim, T., Farha, O. K., & Snurr, R. Q. (2014). Computational Design of Metal–Organic Frameworks Based on Stable Zirconium Building Units for Storage and Delivery of Methane. Chemistry of Materials. https://doi.org/10.1021/cm502304e
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