https://scholars.lib.ntu.edu.tw/handle/123456789/611520
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Haranczyk M. | en_US |
dc.contributor.author | Lin L.-C. | en_US |
dc.contributor.author | Lee K. | en_US |
dc.contributor.author | Martin R.L. | en_US |
dc.contributor.author | Neaton J.B. | en_US |
dc.contributor.author | Smit B. | en_US |
dc.contributor.author | LI-CHIANG LIN | en_US |
dc.creator | Haranczyk M.;Lin L.-C.;Lee K.;Martin R.L.;Neaton J.B.;Smit B. | - |
dc.date.accessioned | 2022-05-24T06:10:52Z | - |
dc.date.available | 2022-05-24T06:10:52Z | - |
dc.date.issued | 2013 | - |
dc.identifier.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84888220857&doi=10.1039%2fc3cp53814a&partnerID=40&md5=9dee3a21ff6dfa7b0f745cbd4a72432b | - |
dc.identifier.uri | https://scholars.lib.ntu.edu.tw/handle/123456789/611520 | - |
dc.description.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. ? 2013 the Owner Societies. | - |
dc.relation.ispartof | Physical Chemistry Chemical Physics | - |
dc.title | Methane storage capabilities of diamond analogues | en_US |
dc.type | journal article | en |
dc.identifier.doi | 10.1039/c3cp53814a | - |
dc.identifier.scopus | 2-s2.0-84888220857 | - |
dc.relation.pages | 20937-20942 | - |
dc.relation.journalvolume | 15 | - |
dc.relation.journalissue | 48 | - |
item.fulltext | no fulltext | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_6501 | - |
item.grantfulltext | none | - |
item.openairetype | journal article | - |
crisitem.author.dept | Chemical Engineering | - |
crisitem.author.parentorg | College of Engineering | - |
Appears in Collections: | 化學工程學系 |
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