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Title: Charged soc metal-organic framework for high-efficacy H2 adsorption and syngas purification: Atomistic simulation study
Authors: Jiang, J. 
Keywords: Atomistic simulations
Charged metal-organic framework
Extraframework ions
H2 adsorption
Syngas purification
Issue Date: Sep-2009
Citation: Jiang, J. (2009-09). Charged soc metal-organic framework for high-efficacy H2 adsorption and syngas purification: Atomistic simulation study. AIChE Journal 55 (9) : 2422-2432. ScholarBank@NUS Repository.
Abstract: H2 adsorption and syngas purification in charged soc metal-organic framework are investigated using atomistic simulations. As experimentally observed, the extraframe- work NOj ions are entrapped in carcerand-like capsule with negligible mobility. At low pressure, H2 adsorption occurs concurrently at multiple sites near the exposed indium atoms and organic components. The capsule is accessible at high pressure through the surrounding channels by restricted windows. Adsorption sites identified are remarkably consistent with inelastic neutron scattering measurements. The isotherm and isosteric heat of H2 adsorption predicted match well with experimental data. As loading rises, the isosteric heat remains nearly constant, revealing the homogeneity of adsorption sites. CO2 H 2 selectivity in syngas adsorption is up to 600 and substantially higher than other nanoporous materials. With a trace of H2O, the selectivity increases slightly at low pressure due to promoted adsorption of CO2 by H2O bound proximally to the exposed indium atoms, but decreases at high pressure as a consequence of competitive adsorption of H2O over CO2. © 2009 American Institute of Chemical Engineers.
Source Title: AIChE Journal
ISSN: 00011541
DOI: 10.1002/aic.11865
Appears in Collections:Staff Publications

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