Computer simulation of CO2 separation in “SIFSIX:” A novel family of metal-organic frameworks (MOFs)

Computer simulation of CO2 separation in “SIFSIX:” A novel family of metal-organic frameworks... A series of MOFs with coordinately saturated metal centers and periodically arrayed hexafluorosilicate (SiF6 2−) anions (SIFSIX) were constructed. The structural property, isotherm of CO2 adsorption, isosteric heat and selectivity were calculated by molecular simulation. All of simulated results were in good agreement with the experimental ones, which made it possible to predict the adsorption and separation performance of these novel MOFs. Particularly, SIFSIX-2-Cu-i offered high adsorption capacity at relatively low pressure. Most importantly, such MOFs gave a dramatically high CO2 selectivity versus N2 and CH4. Therefore, these MOFs may be relevant to CO2 separation in the context of post-combustion (flue gas, CO2/N2) and natural gas upgrading (natural gas clean-up, CO2/CH4). http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Russian Journal of Applied Chemistry Springer Journals

Computer simulation of CO2 separation in “SIFSIX:” A novel family of metal-organic frameworks (MOFs)

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Publisher
Pleiades Publishing
Copyright
Copyright © 2014 by Pleiades Publishing, Ltd.
Subject
Chemistry; Chemistry/Food Science, general; Industrial Chemistry/Chemical Engineering
ISSN
1070-4272
eISSN
1608-3296
D.O.I.
10.1134/S1070427214100188
Publisher site
See Article on Publisher Site

Abstract

A series of MOFs with coordinately saturated metal centers and periodically arrayed hexafluorosilicate (SiF6 2−) anions (SIFSIX) were constructed. The structural property, isotherm of CO2 adsorption, isosteric heat and selectivity were calculated by molecular simulation. All of simulated results were in good agreement with the experimental ones, which made it possible to predict the adsorption and separation performance of these novel MOFs. Particularly, SIFSIX-2-Cu-i offered high adsorption capacity at relatively low pressure. Most importantly, such MOFs gave a dramatically high CO2 selectivity versus N2 and CH4. Therefore, these MOFs may be relevant to CO2 separation in the context of post-combustion (flue gas, CO2/N2) and natural gas upgrading (natural gas clean-up, CO2/CH4).

Journal

Russian Journal of Applied ChemistrySpringer Journals

Published: Jan 23, 2015

References

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