Please use this identifier to cite or link to this item:
|Title:||Cation characterization and CO2 capture in Li +-exchanged metal-organic frameworks: From first-principles modeling to molecular simulation|
|Source:||Babarao, R., Jiang, J.W. (2011-01-05). Cation characterization and CO2 capture in Li +-exchanged metal-organic frameworks: From first-principles modeling to molecular simulation. Industrial and Engineering Chemistry Research 50 (1) : 62-68. ScholarBank@NUS Repository. https://doi.org/10.1021/ie100214a|
|Abstract:||We report a computational study for cation characterization and CO 2 capture in Li+-exchanged metal-organic frameworks (Li+-MOFs). Density functional theory is adopted to optimize cation locations and evaluate atomic charges, and molecular simulation is subsequently used to examine the separation of CO2/H2 and CO 2/N2 mixtures for pre- and post-combustion CO2 capture. The cations are observed to locate near the carboxylic O-donors of metal clusters. Specifically, H+ ions in dehydrated Li +-MOF form covalent bonds with the O-donors, and H3O + ions in hydrated Li+-MOF form hydrogen bonds with the O-donors. CO2 is overwhelmingly adsorbed over H2 and N2 in both dehydrated and hydrated Li+-MOFs. Adsorption occurs preferentially near the cations and metal clusters, which possess strong electrostatic potentials, and then in the square channels. At ambient condition, the selectivity is approximately 550 for CO2/H2 mixture and 60 for CO2/N2 mixture, higher than that in nonionic MOFs and other nanoporous adsorbents. The charges of framework and cations have a significant effect on the selectivity, which is found to decrease by 1 order of magnitude by switching off the charges. The hydration of cations in Li +-MOF leads to a reduced free volume and consequently a lower extent of adsorption. © 2010 American Chemical Society.|
|Source Title:||Industrial and Engineering Chemistry Research|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Feb 14, 2018
WEB OF SCIENCETM
checked on Jan 17, 2018
checked on Feb 19, 2018
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.