The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4
Open accessAbstract
Gas separations with porous materials are economically important and provide a unique challenge to fundamental materials design, as adsorbent properties can be altered to achieve selective gas adsorption. Metal-organic frameworks represent a rapidly expanding new class of porous adsorbents with a large range of possibilities for designing materials with desired functionalities. Given the large number of possible framework structures, quantum mechanical computations can provide useful guidance in prioritizing the synthesis of the most useful materials for a given application. Here, we show that such calculations can predict a new metal-organic framework of potential utility for separation of dinitrogen from methane, a particularly challenging separation of critical value for utilizing natural gas. An open V(II) site incorporated into a metal-organic framework can provide a material with a considerably higher enthalpy of adsorption for dinitrogen than for methane, based on strong selective back bonding with the former but not the latter.
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Cites
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
Cited by
Structures of Metal–Organic Frameworks with Rod Secondary Building Units
Schoedel, A., Li, M., Li, D., O’Keeffe, M., & Yaghi, O. M. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00346 · Cited by 909
Lee, K., Howe, J. D., Lin, L.-C., Smit, B., & Neaton, J. B. (2015) · Chemistry of Materials · doi:10.1021/cm502760q · Cited by 307
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
Self-citationSeparation and Purification of Hydrocarbons with Porous Materials
Wu, Y., & Weckhuysen, B. M. (2021) · Angewandte Chemie International Edition · doi:10.1002/anie.202104318 · Cited by 284
A Review of Porous Adsorbents for the Separation of Nitrogen from Natural Gas
Nandanwar, S. U., Corbin, D. R., & Shiflett, M. B. (2020) · Industrial & Engineering Chemistry Research · doi:10.1021/acs.iecr.0c02730 · Cited by 96
Metadata
- Authors
- Lee, K., Isley, W. C., Dzubak, A. L., Verma, P., Stoneburner, S. J., Lin, L.-C., Howe, J. D., Bloch, E. D., Reed, D. A., Hudson, M. R., Brown, C. M., Long, J. R., Neaton, J. B., Smit, B., Cramer, C. J., Truhlar, D. G., & Gagliardi, L.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-12-30
- Volume
- 136
- Issue
- 2
- Pages
- 698-704
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2109562819
- Cited by
- 182
- References
- 2
- FWCI
- 9.27
- Type
- journal article
- Language
- en
- Open access
- green
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- Lee, K., Isley, W. C., Dzubak, A. L., Verma, P., Stoneburner, S. J., Lin, L.-C., Howe, J. D., Bloch, E. D., Reed, D. A., Hudson, M. R., Brown, C. M., Long, J. R., Neaton, J. B., Smit, B., Cramer, C. J., Truhlar, D. G., & Gagliardi, L. (2014). Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4. Journal of the American Chemical Society. https://doi.org/10.1021/ja4102979
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