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Issue 48, 2013
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Methane storage capabilities of diamond analogues

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Abstract

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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Publication details

The article was received on 07 Sep 2013, accepted on 30 Oct 2013 and first published on 31 Oct 2013


Article type: Paper
DOI: 10.1039/C3CP53814A
Citation: Phys. Chem. Chem. Phys., 2013,15, 20937-20942
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    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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