A combined computational and experimental study of high pressure and supercritical CO2 adsorption on Basolite MOFs

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Metal organic frameworks (such as commercial Basolite (R)) display significant promise for CO2 capture and storage. Here, in order to monitor CO2 capture of Basolite (R), we combined high pressure CO2 adsorption with high-pressure FTIR and Monte Carlo simulations. We found that Basolite (R) C300 show an unprecedented rise in capture capacity above 25 bars, as predicted by the DFT calculations. Adsorption isotherms were measured up to 200 bar using a state-of-the-art magnetic suspension balance, and in-situ FTIR studies as a function of pressure allowed characterizing the preferential adsorption sites, and their occupancy with increasing pressure. Monte Carlo molecular simulations were used to infer nanoscopic information of the adsorption mechanism, showing the sorbent-CO2 interactions from structural and energetic viewpoints. (C) 2013 Elsevier Inc. All rights reserved.
Publisher
ELSEVIER SCIENCE BV
Issue Date
2013-07
Language
English
Article Type
Article
Keywords

METAL-ORGANIC FRAMEWORKS; CARBON-DIOXIDE CAPTURE; MOLECULAR SIMULATION; HYDROGEN ADSORPTION; AEROBIC OXIDATION; METHANE; MIL-53(AL); NITROGEN; CH4; FLEXIBILITY

Citation

MICROPOROUS AND MESOPOROUS MATERIALS, v.175, pp.34 - 42

ISSN
1387-1811
DOI
10.1016/j.micromeso.2013.03.015
URI
http://hdl.handle.net/10203/174096
Appears in Collection
EEW-Journal Papers(저널논문)
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