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Storage and Separation of CO2 and CH4 in Silicalite, C168 Schwarzite, and IRMOF-1: A Comparative Study from Monte Carlo Simulation
Abstract
Storage of pure CO2 and CH4 and separation of their binary mixture in three different classes of nanostructured adsorbents--silicalite, C168 schwarzite, and IRMOF-1--have been compared at room temperature using atomistic simulation. CH4 is represented as a spherical Lennard-Jones molecule, and CO2 is represented as a rigid linear molecule with a quadrupole moment. For pure component adsorption, CO2 is preferentially adsorbed than CH4 in all the three adsorbents over the pressure range under this study, except in C168 schwarzite at high pressures. The simulated adsorption isotherms and isosteric heats match closely with available experimental data. A dual-site Langmuir-Freundlich equation is used to fit the isotherms satisfactorily. Compared to silicalite and C168 schwarzite, the gravimetric adsorption capacity of pure CH4 and CO2 separately in IRMOF-1 is substantially larger. This implies that IRMOF-1 might be a potential storage medium for CH4 and CO2. For adsorption from an equimolar binary mixture, CO2 is preferentially adsorbed in all three adsorbents. Predictions of mixture adsorption with the ideal-adsorbed solution theory on the basis of only pure component adsorption agree well with simulation results. Though IRMOF-1 has a significantly higher adsorption capacity than silicalite and C168 schwarzite, the adsorption selectivity of CO2 over CH4 is found to be similar in all three adsorbents.
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Cites
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
Rappe, A. K., Casewit, C. J., Colwell, K. S., Goddard, W. A., & Skiff, W. M. (1992) · Journal of the American Chemical Society · doi:10.1021/ja00051a040 · Cited by 10,557
Reticular synthesis and the design of new materials
Yaghi, O. M., O'Keeffe, M., Ockwig, N. W., Chae, H. K., Eddaoudi, M., & Kim, J. (2003) · Nature · doi:10.1038/nature01650 · Cited by 9,101
Design and synthesis of an exceptionally stable and highly porous metal-organic framework
Li, H., Eddaoudi, M., O'Keeffe, M., & Yaghi, O. M. (1999) · Nature · doi:10.1038/46248 · Cited by 8,554
Eddaoudi, M., Kim, J., Rosi, N., Vodak, D., Wachter, J., O'Keeffe, M., & Yaghi, O. M. (2002) · Science · doi:10.1126/science.1067208 · Cited by 8,132
Bayly, C. I., Cieplak, P., Cornell, W., & Kollman, P. A. (1993) · The Journal of Physical Chemistry · doi:10.1021/j100142a004 · Cited by 8,081
Hydrogen Storage in Microporous Metal-Organic Frameworks
Rosi, N. L., Eckert, J., Eddaoudi, M., Vodak, D. T., Kim, J., O'Keeffe, M., & Yaghi, O. M. (2003) · Science · doi:10.1126/science.1083440 · Cited by 4,846
Molecular theory of gases and liquids
Scott, R. L. (1955) · Journal of Chemical Education · doi:10.1021/ed032p232.2 · Cited by 3,934
Thermodynamics of mixed‐gas adsorption
Myers, A. L., & Prausnitz, J. M. (1965) · AIChE Journal · doi:10.1002/aic.690110125 · Cited by 3,775
Metal–organic frameworks: a new class of porous materials
Rowsell, J. L. C., & Yaghi, O. M. (2004) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2004.03.034 · Cited by 2,963
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes
Martin, M. G., & Siepmann, J. I. (1998) · The Journal of Physical Chemistry B · doi:10.1021/jp972543+ · Cited by 2,953
Cited by
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
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
Porous Polymer Networks: Synthesis, Porosity, and Applications in Gas Storage/Separation
Lu, W., Yuan, D., Zhao, D., Schilling, C. I., Plietzsch, O., Muller, T., Bräse, S., Guenther, J., Blümel, J., Krishna, R., et al. (2010) · Chemistry of Materials · doi:10.1021/cm1021068 · Cited by 577
Walton, K. S., Millward, A. R., Dubbeldam, D., Frost, H., Low, J. J., Yaghi, O. M., & Snurr, R. Q. (2008) · Journal of the American Chemical Society · doi:10.1021/ja076595g · Cited by 537
Bae, Y., Lee, C. Y., Kim, K. C., Farha, O. K., Nickias, P., Hupp, J. T., Nguyen, S. T., & Snurr, R. Q. (2012) · Angewandte Chemie International Edition · doi:10.1002/anie.201107534 · Cited by 461
Foo, M. L., Matsuda, R., Hijikata, Y., Krishna, R., Sato, H., Horike, S., Hori, A., Duan, J., Sato, Y., Kubota, Y., et al. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.5b10491 · Cited by 431
Adsorption of CO2, CH4, and N2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations
Pérez‐Pellitero, J., Amrouche, H., Siperstein, F. R., Pirngruber, G., Nieto‐Draghi, C., Chaplais, G., Simon‐Masseron, A., Bazer‐Bachi, D., Peralta, D., & Bats, N. (2010) · Chemistry – A European Journal · doi:10.1002/chem.200902144 · Cited by 417
Metal–organic frameworks for upgrading biogas via CO2 adsorption to biogas green energy
Chaemchuen, S., Kabir, N. A., Zhou, K., & Verpoort, F. (2013) · Chemical Society Reviews · doi:10.1039/c3cs60244c · Cited by 416
Carborane-based metal–organic frameworks as highly selective sorbents for CO2 over methane
Bae, Y.-S., Farha, O. K., Spokoyny, A. M., Mirkin, C. A., Hupp, J. T., & Snurr, R. Q. (2008) · Chemical Communications · doi:10.1039/b805785k · Cited by 383
Harnessing Filler Materials for Enhancing Biogas Separation Membranes
Chuah, C. Y., Goh, K., Yang, Y., Gong, H., Li, W., Karahan, H. E., Guiver, M. D., Wang, R., & Bae, T.-H. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00091 · Cited by 339
Keskin, S., Liu, J., Rankin, R. B., Johnson, J. K., & Sholl, D. S. (2009) · Industrial & Engineering Chemistry Research · doi:10.1021/ie800666s · Cited by 310
Quantum-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
pyIAST: Ideal adsorbed solution theory (IAST) Python package
Simon, C. M., Smit, B., & Haranczyk, M. (2016) · Computer Physics Communications · doi:10.1016/j.cpc.2015.11.016 · Cited by 304
Liu, B., & Smit, B. (2009) · Langmuir · doi:10.1021/la900823d · Cited by 302
Molecular Simulation Studies of Separation of CO2/N2, CO2/CH4, and CH4/N2 by ZIFs
Liu, B., & Smit, B. (2010) · The Journal of Physical Chemistry C · doi:10.1021/jp101531m · Cited by 296
Opportunities and challenges of MOF-based membranes in gas separations
Adatoz, E., Avci, A. K., & Keskin, S. (2015) · Separation and Purification Technology · doi:10.1016/j.seppur.2015.08.020 · Cited by 288
Farha, O. K., Spokoyny, A. M., Hauser, B. G., Bae, Y.-S., Brown, S. E., Snurr, R. Q., Mirkin, C. A., & Hupp, J. T. (2009) · Chemistry of Materials · doi:10.1021/cm901280w · Cited by 279
Molecular Screening of Metal−Organic Frameworks for CO2 Storage
Babarao, R., & Jiang, J. (2008) · Langmuir · doi:10.1021/la800369s · Cited by 258
Self-citationSelective adsorption of carbon dioxide by carbonized porous aromatic framework (PAF)
Ben, T., Li, Y., Zhu, L., Zhang, D., Cao, D., Xiang, Z., Yao, X., & Qiu, S. (2012) · Energy & Environmental Science · doi:10.1039/c2ee21935b · Cited by 257
Sorbents for CO2 capture from flue gas—aspects from materials and theoretical chemistry
Hedin, N., Chen, L., & Laaksonen, A. (2010) · Nanoscale · doi:10.1039/c0nr00042f · Cited by 243
Peng, X., & Cao, D. (2013) · AIChE Journal · doi:10.1002/aic.14046 · Cited by 92
Metadata
- Authors
- Babarao, R., Hu, Z., Jiang, J., Chempath, S., & Sandler, S. I.
- Venue
- Langmuir
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-11-17
- Volume
- 23
- Issue
- 2
- Pages
- 659-666
- ISSN
- 0743-7463 (ISSN-L)
- 1520-5827
- OpenAlex
- W2019293828
- Cited by
- 408
- References
- 37
- FWCI
- 14.42
- Type
- journal article
- Language
- en
- Open access
- closed
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