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First principles calculations of H-storage in sorption materials

Singh, Abhishek Kumar and Yakobson, Boris I (2012) First principles calculations of H-storage in sorption materials. In: JOURNAL OF MATERIALS SCIENCE, 47 (21, SI). pp. 7356-7366.

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Official URL: http://dx.doi.org/0.1007/s10853-012-6551-7

Abstract

A review of various contributions of first principles calculations in the area of hydrogen storage, particularly for the carbon-based sorption materials, is presented. Carbon-based sorption materials are considered as promising hydrogen storage media due to their light weight and large surface area. Depending upon the hybridization state of carbon, these materials can bind the hydrogen via various mechanisms, including physisorption, Kubas and chemical bonding. While attractive binding energy range of Kubas bonding has led to design of several promising storage systems, in reality the experiments remain very few due to materials design challenges that are yet to be overcome. Finally, we will discuss the spillover process, which deals with the catalytic chemisorption of hydrogen, and arguably is the most promising approach for reversibly storing hydrogen under ambient conditions.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to Sringer
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Date Deposited: 17 Sep 2012 10:33
Last Modified: 17 Sep 2012 10:33
URI: http://eprints.iisc.ernet.in/id/eprint/45061

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