Please use this identifier to cite or link to this item:
|Title:||Ionic liquid/metal-organic framework composite for CO2 capture: A computational investigation|
|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. https://doi.org/10.1021/jp208361p|
|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|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Jul 11, 2018
WEB OF SCIENCETM
checked on Jun 25, 2018
checked on Jun 29, 2018
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.