The DOI matches its Crossref record; 25 of the 25 references it cites were found in a registry or an index.
Structure–property relationships of porous materials for carbon dioxide separation and capture
Abstract
There is an urgent need to identify porous materials that can efficiently separate CO2 from mixtures of gases, such as the exhaust of fossil-fuel-based power plants and from impure sources of CH4 (e.g., natural gas and landfill gas). Recently, researchers have investigated collections of porous metal–organic frameworks (MOFs) with the intent of finding correlations between CO2 separation ability and various material properties. However, due to the limited size of the collections, no clear correlations were found for material properties such as pore size, surface area, and pore volume, leaving researchers with little guidance in the design of new materials. In this work we drastically expand the scope of previous studies to include over 130 000 hypothetical MOFs, using molecular simulation to generate the adsorption properties. The resulting data exhibit sharply defined structure–property relationships that were not apparent when smaller collections of MOFs were considered. We show clear correlations between purely structural characteristics (e.g., pore size, surface area, and pore volume), as well as chemical characteristics (i.e., functional groups), with five adsorbent evaluation criteria taken from the engineering literature. These reported structure–property relationships can serve as a map for experimental synthesis going forward.
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Progress in carbon dioxide separation and capture: A review
Yang, H., Xu, Z., Fan, M., Gupta, R., Slimane, R. B., Bland, A. E., & Wright, I. (2008) · Journal of Environmental Sciences · doi:10.1016/s1001-0742(08)60002-9 · Cited by 2,087
Farha, O. K., Özgür Yazaydın, A., Eryazici, I., Malliakas, C. D., Hauser, B. G., Kanatzidis, M. G., Nguyen, S. T., Snurr, R. Q., & Hupp, J. T. (2010) · Nature Chemistry · doi:10.1038/nchem.834 · Cited by 1,741
Self-citationBanerjee, R., Furukawa, H., Britt, D., Knobler, C., O’Keeffe, M., & Yaghi, O. M. (2009) · Journal of the American Chemical Society · doi:10.1021/ja809459e · Cited by 1,443
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
Self-citationDevelopment and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture
Bae, Y., & Snurr, R. Q. (2011) · Angewandte Chemie International Edition · doi:10.1002/anie.201101891 · Cited by 1,208
Self-citationYazaydın, A. Ö., Snurr, R. Q., Park, T.-H., Koh, K., Liu, J., LeVan, M. D., Benin, A. I., Jakubczak, P., Lanuza, M., Galloway, D. B., et al. (2009) · Journal of the American Chemical Society · doi:10.1021/ja9057234 · Cited by 907
Self-citationPowell, C. E., & Qiao, G. G. (2006) · Journal of Membrane Science · doi:10.1016/j.memsci.2005.12.062 · Cited by 815
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
Self-citationIn silico screening of carbon-capture materials
Lin, L.-C., Berger, A. H., Martin, R. L., Kim, J., Swisher, J. A., Jariwala, K., Rycroft, C. H., Bhown, A. S., Deem, M. W., Haranczyk, M., et al. (2012) · Nature Materials · doi:10.1038/nmat3336 · Cited by 563
Carbon Capture and Sequestration
Chu, S. (2009) · Science · doi:10.1126/science.1181637 · Cited by 553
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Li, M., Li, D., O’Keeffe, M., & Yaghi, O. M. (2014) · Chemical Reviews · doi:10.1021/cr400392k · Cited by 1,161
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
Methane Storage in Metal–Organic Frameworks: Current Records, Surprise Findings, and Challenges
Peng, Y., Krungleviciute, V., Eryazici, I., Hupp, J. T., Farha, O. K., & Yildirim, T. (2013) · Journal of the American Chemical Society · doi:10.1021/ja4045289 · Cited by 1,018
Self-citationPorous metal-organic frameworks for gas storage and separation: Status and challenges
Li, H., Li, L., Lin, R.-B., Zhou, W., Zhang, Z., Xiang, S., & Chen, B. (2019) · EnergyChem · doi:10.1016/j.enchem.2019.100006 · Cited by 891
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
Self-citationPorous Organic Polymers for Post‐Combustion Carbon Capture
Zou, L., Sun, Y., Che, S., Yang, X., Wang, X., Bosch, M., Wang, Q., Li, H., Smith, M., Yuan, S., et al. (2017) · Advanced Materials · doi:10.1002/adma.201700229 · Cited by 432
Carbon dioxide capture and conversion by an acid-base resistant metal-organic framework
Liang, L., Liu, C., Jiang, F., Chen, Q., Zhang, L., Xue, H., Jiang, H.-L., Qian, J., Yuan, D., & Hong, M. (2017) · Nature Communications · doi:10.1038/s41467-017-01166-3 · Cited by 386
Trends in Solid Adsorbent Materials Development for CO 2 Capture
Pardakhti, M., Jafari, T., Tobin, Z., Dutta, B., Moharreri, E., Shemshaki, N. S., Suib, S., & Srivastava, R. (2019) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.9b08487 · Cited by 357
Colón, Y. J., Gómez-Gualdrón, D. A., & Snurr, R. Q. (2017) · Crystal Growth & Design · doi:10.1021/acs.cgd.7b00848 · Cited by 321
Self-citationChung, 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
Self-citationEnergy-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
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
Force-Field Prediction of Materials Properties in Metal-Organic Frameworks
Boyd, P. G., Moosavi, S. M., Witman, M., & Smit, B. (2017) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b02532 · Cited by 304
Arab, P., Rabbani, M. G., Sekizkardes, A. K., İslamoğlu, T., & El-Kaderi, H. M. (2014) · Chemistry of Materials · doi:10.1021/cm403161e · Cited by 300
Fernandez, M., Boyd, P. G., Daff, T. D., Aghaji, M. Z., & Woo, T. K. (2014) · The Journal of Physical Chemistry Letters · doi:10.1021/jz501331m · Cited by 296
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Simon, C. M., Mercado, R., Schnell, S. K., Smit, B., & Haranczyk, M. (2015) · Chemistry of Materials · doi:10.1021/acs.chemmater.5b01475 · Cited by 275
A Universal Machine Learning Algorithm for Large-Scale Screening of Materials
Fanourgakis, G. S., Gkagkas, K., Tylianakis, E., & Froudakis, G. E. (2020) · Journal of the American Chemical Society · doi:10.1021/jacs.9b11084 · Cited by 180
Fernandez, M., Trefiak, N. R., & Woo, T. K. (2013) · The Journal of Physical Chemistry C · doi:10.1021/jp404287t · Cited by 167
Boyd, P. G., & Woo, T. K. (2016) · CrystEngComm · doi:10.1039/c6ce00407e · Cited by 157
Fischer, M., & Bell, R. G. (2013) · The Journal of Physical Chemistry C · doi:10.1021/jp405507y · Cited by 24
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
- Wilmer, C. E., Farha, O. K., Bae, Y.-S., Hupp, J. T., & Snurr, R. Q.
- Venue
- Energy & Environmental Science
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2012
- Volume
- 5
- Issue
- 12
- Pages
- 9849
- ISSN
- 1754-5692 (ISSN-L)
- 1754-5706
- OpenAlex
- W2061108165
- Cited by
- 388
- References
- 25
- FWCI
- 17.31
- Type
- journal article
- Language
- en
- Open access
- closed
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