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dc.contributor.authorBartolomei, Massimilianoes_ES
dc.contributor.authorCarmona-Novillo, Estelaes_ES
dc.contributor.authorGiorgi, Giacomoes_ES
dc.date.issued2015-09-10-
dc.identifier.citationCarbon 95: 1076-1081 (2015)es_ES
dc.identifier.issn0008-6223-
dc.identifier.urihttp://hdl.handle.net/10261/127026-
dc.description6 pags.; 4 figs.; 1 app.es_ES
dc.description.abstractGraphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen (H2) on graphene, graphdiyne and graphtriyne molecular prototypes are obtained at the MP2C level of theory. First, a single layer is investigated and it is found that graphynes are more suited than graphene for H2 physical adsorption since they provide larger binding energies at equilibrium distances much closer to the 2D plane. In particular, for graphtriyne a flat minimum located right in the geometric center of the pore is identified. A novel graphite composed of graphtriyne stacked sheets is then proposed and an estimation of its 3D arrangement is obtained at the DFT level of theory. In contrast to pristine graphite this new carbon material allow both H2 intercalation and out-of-plane diffusion by exploiting the larger volume provided by its nanopores. Related H2 binding energies for intercalation and in-pore adsorption are around 0.1 eV and they could lead to high storage capacities. The proposed carbon-based layered material may represent a safer and potentially cheaper alternative for hydrogen on-board storage than conventional solutions based on cryogenic liquefaction and/or high compression. © 2015 Elsevier Ltd. All rights reserved.es_ES
dc.description.sponsorshipThe work has been funded by the Spanish grant FIS2013-48275- C2-1-P. Allocation of computing time by CESGA (Spain) is also acknowledged.es_ES
dc.language.isoenges_ES
dc.publisherElsevieres_ES
dc.relationinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2013-48275-C2-1-Pes_ES
dc.relation.isversionofPreprintes_ES
dc.rightsopenAccesses_ES
dc.titleFirst principles investigation of hydrogen physical adsorption on graphynes’ layerses_ES
dc.typepreprintes_ES
dc.identifier.doi10.1016/j.carbon.2015.08.118-
dc.description.peerreviewedPeer reviewedes_ES
dc.relation.publisherversionhttp://dx.doi.org/10.1016/j.carbon.2015.08.118es_ES
dc.contributor.funderMinisterio de Economía y Competitividad (España)es_ES
dc.contributor.funderCentro de Supercomputación de Galicia-
dc.relation.csices_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100003329es_ES
dc.type.coarhttp://purl.org/coar/resource_type/c_816bes_ES
item.openairetypepreprint-
item.cerifentitytypePublications-
item.languageiso639-1en-
item.grantfulltextopen-
item.openairecristypehttp://purl.org/coar/resource_type/c_816b-
item.fulltextWith Fulltext-
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