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A Combined Experimental−Computational Investigation of Carbon Dioxide Capture in a Series of Isoreticular Zeolitic Imidazolate Frameworks
Abstract
A series of five zeolitic imidazolate frameworks (ZIFs) have been synthesized using zinc(II) acetate and five different 4,5-functionalized imidazole units, namely ZIF-25, -71, -93, -96, and -97. These 3-D porous frameworks have the same underlying topology (RHO) with Brunauer-Emmet-Teller surface areas ranging from 564 to 1110 m(2)/g. The only variation in structure arises from the functional groups that are directed into the pores of these materials, which include -CH(3), -OH, -Cl, -CN, -CHO, and -NH(2); therefore these 3-D frameworks are ideal for the study of the effect of functionality on CO(2) uptake. Experimental results show CO(2) uptake at approximately 800 Torr and 298 K ranging from 0.65 mmol g(-1) in ZIF-71 to 2.18 mmol g(-1) in ZIF-96. Molecular modeling calculations reproduce the pronounced dependence of the equilibrium adsorption on functionalization and suggest that polarizability and symmetry of the functionalization on the imidazolate are key factors leading to high CO(2) uptake.
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From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
Cited by
Cravillon, J., Nayuk, R., Springer, S., Feldhoff, A., Huber, K., & Wiebcke, M. (2011) · Chemistry of Materials · doi:10.1021/cm103571y · Cited by 916
Petrovic, B., Gorbounov, M., & Masoudi Soltani, S. (2021) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2020.110751 · Cited by 381
Peng, X., & Cao, D. (2013) · AIChE Journal · doi:10.1002/aic.14046 · Cited by 92
Metadata
- Authors
- Morris, W., Leung, B., Furukawa, H., Yaghi, O. K., He, N., Hayashi, H., Houndonougbo, Y., Asta, M., Laird, B. B., & Yaghi, O. M.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-07-27
- Volume
- 132
- Issue
- 32
- Pages
- 11006-11008
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2007548657
- Cited by
- 354
- References
- 1
- FWCI
- 60.84
- Type
- journal article
- Language
- en
- Open access
- closed
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