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Atomistic Simulations of CO2 and N2 Adsorption in Silica Zeolites: The Impact of Pore Size and Shape
Abstract
Adsorption of CO 2 and N 2, both as single components and as binary mixtures, in three zeolites with identical chemical composition but differing pore structures (silicalite, ITQ-3, and ITQ-7) was studied using atomistic simulations. These three zeolites preferentially adsorb CO 2 over N 2 during both single-component and mixture adsorption. The CO 2 /N 2 selectivities observed in the three siliceous zeolites vary strongly as the adsorbent's crystal structure changes, with the selectivity in ITQ-3 being the largest. Our studies indicate that the different electric fields present inside zeolites with different crystal structures but identical chemical composition play an important role in the observed adsorption capacities and selectivities. The accuracy of the ideal absorbed solution theory in predicting the behavior of CO 2 /N 2 mixtures in silica zeolites based on single component adsorption data was also tested; this theory performs quite accurately for these adsorbed mixtures.
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Cited by
Babarao, R., Hu, Z., Jiang, J., Chempath, S., & Sandler, S. I. (2007) · Langmuir · doi:10.1021/la062289p · Cited by 408
Advances in principal factors influencing carbon dioxide adsorption on zeolites
Bonenfant, D., Kharoune, M., Niquette, P., Mimeault, M., & Hausler, R. (2008) · Science and Technology of Advanced Materials · doi:10.1088/1468-6996/9/1/013007 · Cited by 351
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
Stuckert, A. N., & Yang, R. T. (2011) · Environmental Science & Technology · doi:10.1021/es202647a · Cited by 289
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
Plaza, M. G., García, S., Rubiera, F., Pis, J. J., & Pevida, C. (2011) · Separation and Purification Technology · doi:10.1016/j.seppur.2011.04.015 · Cited by 100
Peng, X., & Cao, D. (2013) · AIChE Journal · doi:10.1002/aic.14046 · Cited by 92
Silicoaluminophosphates as CO2 sorbents
Cheung, O., Liu, Q., Bacsik, Z., & Hedin, N. (2012) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2012.02.003 · Cited by 80
Fischer, M., & Bell, R. G. (2013) · The Journal of Physical Chemistry C · doi:10.1021/jp405507y · Cited by 24
Metadata
- Authors
- Goj, A., Sholl, D. S., Akten, E. D., & Kohen, D.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2002-07-16
- Volume
- 106
- Issue
- 33
- Pages
- 8367-8375
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2016159385
- Cited by
- 215
- References
- 0
- FWCI
- 2.85
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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