Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/1923
Title: Graphene oxide as an optimal candidate material for methane storage
Authors: Chouhan, Rajiv K.
Ulman, Kanchan
Narasimhan, Shobhana
Keywords: Physical Chemistry
Atomic, Molecular & Chemical Physics
Natural-Gas Storage
Graphite Oxide
Adsorption
Frameworks
Hydrogen
Carbons
Design
Issue Date: 2015
Publisher: American Institute of Physics
Citation: Journal of Chemical Physics
143
4
Chouhan, R. K.; Ulman, K.; Narasimhan, S., Graphene oxide as an optimal candidate material for methane storage. Journal of Chemical Physics 2015, 143 (4), 6.
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.
Description: Restricted access
URI: http://hdl.handle.net/10572/1923
ISSN: 0021-9606
Appears in Collections:Research Articles (Shobhana Narasimhan)

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