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    Metallacarboranes: Toward Promising Hydrogen Storage Metal Organic Frameworks
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    Department of Mechanical Engineering and Materials Science, Department of Chemistry, and The Richard E. Smalley Institute for Nanoscale Science and Technology, Rice University, Houston, Texas 77005, and Materials Research Centre, Indian Institute of Science, Bangalore 560012, India
    [email protected]
    †Rice University.
    ‡Indian Institute of Science.
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    Journal of the American Chemical Society

    Cite this: J. Am. Chem. Soc. 2010, 132, 40, 14126–14129
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    https://doi.org/10.1021/ja104544s
    Published September 22, 2010
    Copyright © 2010 American Chemical Society
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    Abstract

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    Using first principles calculations, we show the high hydrogen storage capacity of metallacarboranes, where the transition metal (TM) atoms can bind up to 5 H2-molecules. The average binding energy of ∼0.3 eV/H favorably lies within the reversible adsorption range. Among the first row TM atoms, Sc and Ti are found to be the optimum in maximizing the H2 storage (∼8 wt %) on the metallacarborane cluster. Being an integral part of the cage, TMs do not suffer from the aggregation problem, which has been the biggest hurdle for the success of TM-decorated graphitic materials for hydrogen storage. Furthermore, the presence of carbon atom in the cages permits linking the metallacarboranes to form metal organic frameworks, which are thus able to adsorb hydrogen via Kubas interaction, in addition to van der Waals physisorption.

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    Energies and Cartesian coordinates of all the optimized geometries discussed. This material is available free of charge via the Internet at http://pubs.acs.org.

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    Cite this: J. Am. Chem. Soc. 2010, 132, 40, 14126–14129
    Click to copy citationCitation copied!
    https://doi.org/10.1021/ja104544s
    Published September 22, 2010
    Copyright © 2010 American Chemical Society
    Request reuse permissions

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