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Issue 48, 2013
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Methane storage capabilities of diamond analogues

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Methane can be an alternative fuel for vehicular usage provided that new porous materials are developed for its efficient adsorption-based storage. Herein, we search for materials for this application within the family of diamond analogues. We used density functional theory to investigate structures in which tetrahedral C atoms of diamond are separated by –CC– or –BN– groups, as well as ones involving substitution of tetrahedral C atoms with Si and Ge atoms. The adsorptive and diffusive properties of methane are studied using classical molecular simulations. Our results suggest that the all-carbon structure has the highest volumetric methane uptake of 280 VSTP/V at p = 35 bar and T = 298 K. However, it suffers from limited methane diffusion. Alternatively, the considered Si and Ge-containing analogies have fast diffusive properties but their adsorption is lower, ca. 172–179 VSTP/V, at the same conditions.

Graphical abstract: Methane storage capabilities of diamond analogues

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Article information

07 Sep 2013
30 Oct 2013
First published
31 Oct 2013

Phys. Chem. Chem. Phys., 2013,15, 20937-20942
Article type

Methane storage capabilities of diamond analogues

M. Haranczyk, L. Lin, K. Lee, R. L. Martin, J. B. Neaton and B. Smit, Phys. Chem. Chem. Phys., 2013, 15, 20937
DOI: 10.1039/C3CP53814A

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