Haranczyk M.Lin L.-C.Lee K.Martin R.L.Neaton J.B.Smit B.LI-CHIANG LIN2022-05-242022-05-242013https://www.scopus.com/inward/record.uri?eid=2-s2.0-84888220857&doi=10.1039%2fc3cp53814a&partnerID=40&md5=9dee3a21ff6dfa7b0f745cbd4a72432bhttps://scholars.lib.ntu.edu.tw/handle/123456789/611520Methane 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.journal article10.1039/c3cp53814a2-s2.0-84888220857