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Metallacarboranes: Toward Promising Hydrogen Storage Metal Organic Frameworks

Singh, Abhishek K and Sadrzadeh, Arta and Yakobson, Boris I (2010) Metallacarboranes: Toward Promising Hydrogen Storage Metal Organic Frameworks. In: Journal of the American Chemical Society, 132 (40). pp. 14126-14129.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/ja104544s


Using first principles calculations, we show the high hydrogen storage capacity of metallacarboranes, where the transition metal (TM) atoms can bind up to 5 H-2-molecules. The average binding energy of similar to 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 H-2 storage (similar to 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.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Depositing User: Id for Latest eprints
Date Deposited: 04 Nov 2010 10:43
Last Modified: 04 Nov 2010 12:19
URI: http://eprints.iisc.ac.in/id/eprint/33546

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