The DOI matches its Crossref record; 7 of the 7 references it cites were found in a registry or an index.
Accelerating Applications of Metal–Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials
Abstract
The selection of metal-organic frameworks (MOFs) for gas adsorption and separation has become a significant challenge over the past decade because of the large number of new structures reported every year. We applied a multiscale computational approach to screen existing MOFs for CO(2)/N(2) separation. Pore characteristics of 1163 MOFs were analyzed by the method developed by Haldoupis, Nair, and Sholl (Haldoupis, E.; Nair, S.; Sholl, D. S. J. Am. Chem. Soc.2010, 132, 7528) using a simple steric model. On the basis of the pore size analysis, 359 MOFs were examined by classical molecular simulations. Adsorption and diffusion properties were computed using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations, respectively. These molecular simulations were used to assess which materials hold the greatest promise as membrane materials for CO(2)/N(2) separations. Finally, density functional theory (DFT) calculations were performed to provide preliminary information on the dynamic framework motion of selected MOFs.
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Cites
A fast and robust algorithm for Bader decomposition of charge density
Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723
Millward, A. R., & Yaghi, O. M. (2005) · Journal of the American Chemical Society · doi:10.1021/ja0570032 · Cited by 2,876
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
Tan, J. C., & Cheetham, A. K. (2011) · Chemical Society Reviews · doi:10.1039/c0cs00163e · Cited by 762
Density Functional Theory: A Practical Introduction
Sholl, D. S., & Steckel, J. A. (2009) · doi:10.1002/9780470447710 · Cited by 688
Self-citationComputational Discovery of New Zeolite-Like Materials
Deem, M. W., Pophale, R., Cheeseman, P. A., & Earl, D. J. (2009) · The Journal of Physical Chemistry C · doi:10.1021/jp906984z · Cited by 182
Pore size analysis of >250 000 hypothetical zeolites
Haldoupis, E., Nair, S., & Sholl, D. S. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c0cp02766a · Cited by 89
Self-citation
Cited by
Water Stability and Adsorption in Metal–Organic Frameworks
Burtch, N. C., Jasuja, H., & Walton, K. S. (2014) · Chemical Reviews · doi:10.1021/cr5002589 · Cited by 2,730
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
CO2 Capture and Separations Using MOFs: Computational and Experimental Studies
Yu, J., Xie, L.-H., Li, J.-R., Ma, Y., Seminario, J. M., & Balbuena, P. B. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00626 · Cited by 1,047
Coudert, F.-X. (2015) · Chemistry of Materials · doi:10.1021/acs.chemmater.5b00046 · Cited by 528
Metal–organic framework materials for light-harvesting and energy transfer
So, M. C., Wiederrecht, G. P., Mondloch, J. E., Hupp, J. T., & Farha, O. K. (2015) · Chemical Communications · doi:10.1039/c4cc09596k · Cited by 473
Metadata
- Authors
- Watanabe, T., & Sholl, D. S.
- Venue
- Langmuir
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-07-26
- Volume
- 28
- Issue
- 40
- Pages
- 14114-14128
- ISSN
- 0743-7463 (ISSN-L)
- 1520-5827
- OpenAlex
- W2334549288
- Cited by
- 238
- References
- 7
- FWCI
- 11.54
- Type
- journal article
- Language
- en
- Open access
- closed
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