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Issue 16, 2014
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Designs of fullerene-based frameworks for hydrogen storage

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Two types of hybrid metallofullerene framework are theoretically designed, and their structural stabilities are examined using the density functional theory (DFT) computation. Both frameworks are constructed by connecting exohedral metallofullerene nodes with conjugated organic linkers, akin to the common metal–organic framework (MOF). The DFT calculations suggest that hydrogen molecules can be adsorbed in the frameworks with the hydrogen binding energies ranging from 0.15–0.50 eV, satisfying the optimal adsorption condition for hydrogen storage. Moreover, our computation suggests that the frameworks can entail molecular H2 binding in the range of 8.0–9.2 wt%, meeting the Department of Energy (DOE) target of 2010 or 2015.

Graphical abstract: Designs of fullerene-based frameworks for hydrogen storage

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Publication details

The article was received on 28 Aug 2013, accepted on 17 Jan 2014 and first published on 17 Mar 2014

Article type: Paper
DOI: 10.1039/C3TA13426A
Citation: J. Mater. Chem. A, 2014,2, 5910-5914
  • Open access: Creative Commons BY-NC license
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    Designs of fullerene-based frameworks for hydrogen storage

    Y. Gao, X. Wu and X. C. Zeng, J. Mater. Chem. A, 2014, 2, 5910
    DOI: 10.1039/C3TA13426A

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