Understanding CO2 Dynamics in Metal–Organic Frameworks with Open Metal Sites

Authors

  • Li-Chiang Lin,

    Corresponding author
    1. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, CA 94720 (USA)
    • Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, CA 94720 (USA)===

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  • Dr. Jihan Kim,

    1. Materials Sciences Division, Lawrence Berkeley National Laboratory (USA)
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  • Dr. Xueqian Kong,

    1. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, CA 94720 (USA)
    2. Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory (USA)
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  • Eric Scott,

    1. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, CA 94720 (USA)
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  • Thomas M. McDonald,

    1. Materials Sciences Division, Lawrence Berkeley National Laboratory (USA)
    2. Department of Chemistry, University of California, Berkeley (USA)
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  • Prof. Dr. Jeffrey R. Long,

    1. Materials Sciences Division, Lawrence Berkeley National Laboratory (USA)
    2. Department of Chemistry, University of California, Berkeley (USA)
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  • Prof. Dr. Jeffrey A. Reimer,

    1. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, CA 94720 (USA)
    2. Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory (USA)
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  • Prof. Dr. Berend Smit

    1. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, CA 94720 (USA)
    2. Materials Sciences Division, Lawrence Berkeley National Laboratory (USA)
    3. Department of Chemistry, University of California, Berkeley (USA)
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  • This research was supported through the Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under award DE-SC0001015.

Abstract

original image

Hopping along: Metal–organic frameworks such as Mg-MOF-74 possess open metal sites that interact strongly with CO2. Molecular simulations reveal detailed CO2 dynamics (hops between metal sites and localized fluctuations), which can be used to accurately explain the experimentally measured 13C NMR chemical shift anisotropy pattern.

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