Please use this identifier to cite or link to this item:
Title: Unprecedentedly high selective adsorption of gas mixtures in rho zeolite-like metal-organic framework: A molecular simulation study
Authors: Babarao, R.
Jiang, J. 
Issue Date: 19-Aug-2009
Citation: Babarao, R., Jiang, J. (2009-08-19). Unprecedentedly high selective adsorption of gas mixtures in rho zeolite-like metal-organic framework: A molecular simulation study. Journal of the American Chemical Society 131 (32) : 11417-11425. ScholarBank@NUS Repository.
Abstract: We report a molecular simulation study for the separation of industrially important gas mixtures (CO2/H2, CO2/CH 4, and CO2/N2) in rho zeolite-like metal-organic framework (rho-ZMOF). Rho-ZMOF contains a wide-open anionic framework and charge-balancing extraframework Na+ ions. Two types of binding sites for Na+ ions are identified in the framework. Site I is in the single eight-membered ring, whereas site II is in the α-cage. Na+ ions at site I have a stronger affinity for the framework and thus a smaller mobility. The binding sites in rho-ZMOF resemble those in its inorganic counterpart rho-zeolite. CO2 is adsorbed predominantly over other gases because of its strong electrostatic interactions with the charged framework and the presence of Na+ ions acting as additional adsorption sites. At ambient temperature and pressure, the CO2 selectivities are 1800 for the CO2/H2 mixture, 80 for the CO2/CH4 mixture, and 500 for the CO2/N 2 mixture. Compared with other MOFs and nanoporous materials reported to date, rho-ZMOF exhibits unprecedentedly high selective adsorption for these gas mixtures. This work represents the first simulation study to characterize extraframework ions and examine gas separation in a charged ZMOF. The simulation results reveal that rho-ZMOF is a promising candidate for the separation of syngas, natural gas, and flue gas. © 2009 American Chemical Society.
Source Title: Journal of the American Chemical Society
ISSN: 00027863
DOI: 10.1021/ja901061j
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.


checked on Jan 15, 2019


checked on Jan 15, 2019

Page view(s)

checked on Jan 12, 2019

Google ScholarTM



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.