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Graphene oxide as an optimal candidate material for methane storage

Chouhan, Rajiv K and Ulman, Kanchan and Narasimhan, Shobhana (2015) Graphene oxide as an optimal candidate material for methane storage. In: JOURNAL OF CHEMICAL PHYSICS, 143 (4).

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Official URL: http://dx.doi.org/10.1063/1.4927141

Abstract

Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that replacing graphene by graphene oxide increases the adsorption energy of methane by 50%. This enhancement is sufficient to achieve the optimal binding strength. In order to gain insight into the sources of this increased binding, that could also be used to formulate design principles for novel storage materials, we consider a sequence of model systems that progressively take us from graphene to graphene oxide. A careful analysis of the various contributions to the weak binding between the methane molecule and the graphene oxide shows that the enhancement has important contributions from London dispersion interactions as well as electrostatic interactions such as Debye interactions, aided by geometric curvature induced primarily by the presence of epoxy groups. (C) 2015 AIP Publishing LLC.

Item Type: Journal Article
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Additional Information: Copy right for this article belongs to the AMER INST PHYSICS, 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA
Department/Centre: Others
Date Deposited: 03 Sep 2015 06:12
Last Modified: 03 Sep 2015 06:12
URI: http://eprints.iisc.ernet.in/id/eprint/52292

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