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Charged soc metal‐organic framework for high‐efficacy H 2 adsorption and syngas purification: Atomistic simulation study
Author(s) -
Jiang Jianwen
Publication year - 2009
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.11865
Subject(s) - adsorption , nanoporous , syngas , chemistry , metal organic framework , metal , selectivity , analytical chemistry (journal) , chemical engineering , catalysis , organic chemistry , engineering
H 2 adsorption and syngas purification in charged soc metal‐organic framework are investigated using atomistic simulations. As experimentally observed, the extraframework NO 3 − ions are entrapped in carcerand‐like capsule with negligible mobility. At low pressure, H 2 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 H 2 adsorption predicted match well with experimental data. As loading rises, the isosteric heat remains nearly constant, revealing the homogeneity of adsorption sites. CO 2 /H 2 selectivity in syngas adsorption is up to 600 and substantially higher than other nanoporous materials. With a trace of H 2 O, the selectivity increases slightly at low pressure due to promoted adsorption of CO 2 by H 2 O bound proximally to the exposed indium atoms, but decreases at high pressure as a consequence of competitive adsorption of H 2 O over CO 2 . © 2009 American Institute of Chemical Engineers AIChE J, 2009