New insights into designing metallacarborane based room temperature hydrogen storage media

Bora, Pankaj Lochan and Singh, Abhishek K (2013) New insights into designing metallacarborane based room temperature hydrogen storage media. In: JOURNAL OF CHEMICAL PHYSICS, 139 (16).

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Abstract

Metallacarboranes are promising towards realizing room temperature hydrogen storage media because of the presence of both transition metal and carbon atoms. In metallacarborane clusters, the transition metal adsorbs hydrogen molecules and carbon can link these clusters to form metal organic framework, which can serve as a complete storage medium. Using first principles density functional calculations, we chalk out the underlying principles of designing an efficient metallacarborane based hydrogen storage media. The storage capacity of hydrogen depends upon the number of available transition metal d-orbitals, number of carbons, and dopant atoms in the cluster. These factors control the amount of charge transfer from metal to the cluster, thereby affecting the number of adsorbed hydrogen molecules. This correlation between the charge transfer and storage capacity is general in nature, and can be applied to designing efficient hydrogen storage systems. Following this strategy, a search for the best metallacarborane was carried out in which Sc based monocarborane was found to be the most promising H-2 sorbent material with a 9 wt.% of reversible storage at ambient pressure and temperature. (C) 2013 AIP Publishing LLC.

Item Type:	Journal Article
Publication:	JOURNAL OF CHEMICAL PHYSICS
Publisher:	AMER INST PHYSICS
Additional Information:	copyright for this article belongs to AMER INST PHYSICS, CIRCULATION & FULFILLMENT DIV, USA
Department/Centre:	Division of Chemical Sciences > Materials Research Centre
Date Deposited:	22 Dec 2013 14:58
Last Modified:	22 Dec 2013 14:58
URI:	http://eprints.iisc.ac.in/id/eprint/47967

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