Infoscience

Journal article

Methane storage capabilities of diamond analogues

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. © 2013 the Owner Societies.

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    Times Cited: 0

    Haranczyk, Maciej Lin, Li-Chiang Lee, Kyuho Martin, Richard L. Neaton, Jeffrey B. Smit, Berend

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    PHYS CHEM CHEM PHYS

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    Record created on 2014-08-14, modified on 2017-07-28

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