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Title: Cation characterization and CO2 capture in Li +-exchanged metal-organic frameworks: From first-principles modeling to molecular simulation
Authors: Babarao, R.
Jiang, J.W. 
Issue Date: 5-Jan-2011
Citation: 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.
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
ISSN: 08885885
DOI: 10.1021/ie100214a
Appears in Collections:Staff Publications

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