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). 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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Pleiades Publishing
Copyright © 2014 by Pleiades Publishing, Ltd.
Chemistry; Chemistry/Food Science, general; Industrial Chemistry/Chemical Engineering
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