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Title: Ionic liquid membranes supported by hydrophobic and hydrophilic metal-organic frameworks for CO2 capture
Authors: Gupta, K.M.
Chen, Y.
Jiang, J. 
Issue Date: 21-Mar-2013
Citation: Gupta, K.M., Chen, Y., Jiang, J. (2013-03-21). Ionic liquid membranes supported by hydrophobic and hydrophilic metal-organic frameworks for CO2 capture. Journal of Physical Chemistry C 117 (11) : 5792-5799. ScholarBank@NUS Repository.
Abstract: Atomistic simulation is performed to investigate CO2 capture in ionic liquid (IL) membranes supported on metal-organic frameworks (MOFs). The IL considered is 1-n-butyl-3-methylimidazolium thiocyanate [BMIM][SCN], while hydrophobic ZIF-71 and hydrophilic Na-rho-ZMOF with the same topology and similar pore size are used as supports. The [SCN]- anion prefers to locate near the metal cluster of ZIF-71 and the Na+ ion of Na-rho-ZMOF, in contrast to the bulky and chainlike [BMIM]+ cation that resides in the open cage. In both membranes, the [SCN]- interacts more strongly than the [BMIM]+ with the MOF supports. With regard to CO2 capture from CO2/N2 mixture, CO2 adsorption is greater than N2, while CO2 diffusion is slower in both membranes, particularly in [BMIM][SCN]/ZMOF because the Na+ ions in Na-rho-ZMOF act as strong binding sites for CO 2. The permselectivity of CO2 over N2 is governed by adsorption selectivity, as diffusion selectivity remains a constant over the pressure range examined. Compared to many polymer membranes and polymer-supported ILs, [BMIM][SCN]/ZMOF exhibits higher permeability and permselectivity, and also surpasses the Robeson's upper bound. On the basis of the two MOF-supported [BMIM][SCN] membranes examined for CO2 capture, the simulation study suggests that hydrophilic support is superior to the hydrophobic counterpart. © 2013 American Chemical Society.
Source Title: Journal of Physical Chemistry C
ISSN: 19327447
DOI: 10.1021/jp312404k
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