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

Hüpfspiele: Metall-organische Gerüste wie Mg-MOF-74 enthalten einfach zugängliche Metallzentren, die stark mit CO2 wechselwirken. Molekülsimulationen liefern detaillierte CO2-Dynamiken (Sprünge zwischen Metallzentren und lokalisierte Fluktuationen), mit denen die experimentell erhaltenen Anisotropiemuster der 13C-NMR-Verschiebungen genau erklärt werden können.

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