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Title: Ionic liquid/metal-organic framework composite for CO2 capture: A computational investigation
Authors: Chen, Y.
Hu, Z.
Gupta, K.M.
Jiang, J. 
Issue Date: 10-Nov-2011
Citation: Chen, Y., Hu, Z., Gupta, K.M., Jiang, J. (2011-11-10). Ionic liquid/metal-organic framework composite for CO2 capture: A computational investigation. Journal of Physical Chemistry C 115 (44) : 21736-21742. ScholarBank@NUS Repository.
Abstract: A composite of ionic liquid [BMIM][PF6] supported on metal-organic framework IRMOF-1 is investigated for CO2 capture by molecular computation. Due to the confinement effect, IL in the composite exhibits an ordered structure as observed from radial distribution functions. The bulky [BMIM]+ cation resides in the open pore of IRMOF-1, whereas the small [PF6]- anion prefers to locate in the metal cluster corner and possesses a strong interaction with the framework. [BMIM]+ exhibits a greater mobility than [PF6] -, which is also observed in simulation and experimental studies for imidazolium-based ILs in the bulk phase. With increasing IL ratio in the composite and thus enhancing confinement effect, the mobility of [BMIM] + and [PF6]- is reduced. Ions in the composite interact strongly with CO2; in particular, the [PF6] - anion is the most favorable site for CO2 adsorption. The composite selectively adsorbs CO2 from the CO2/N 2 mixture, with selectivity significantly higher than many other supported ILs. Furthermore, the selectivity increases with increasing IL ratio in the composite. This computational study, for the first time, demonstrates that IL/MOF composite might be potentially useful for CO2 capture. © 2011 American Chemical Society.
Source Title: Journal of Physical Chemistry C
ISSN: 19327447
DOI: 10.1021/jp208361p
Appears in Collections:Staff Publications

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