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dc.contributor.authorBartolomei, Massimilianoes_ES
dc.contributor.authorGiorgi, Giacomoes_ES
dc.date.accessioned2017-01-31T08:28:53Z-
dc.date.available2017-01-31T08:28:53Z-
dc.date.issued2016-09-26-
dc.identifier.citationACS Applied Materials and Interfaces, 8 (41): 27996–28003 (2016)es_ES
dc.identifier.issn1944-8244-
dc.identifier.urihttp://hdl.handle.net/10261/143193-
dc.description8 págs.; 4 figs.; 1 tab.es_ES
dc.description.abstractUbiquitous graphene is a stricly 2D material representing an ideal adsorbing platform due to its large specific surface area as well as its mechanical strength and resistance to both thermal and chemical stresses. However, graphene as a bulk material has the tendency to form irreversible agglomerates leading to 3D graphitic structures with a significant decrease of the area available for adsorption and no room for gas intercalation. In this paper, a novel nanoporous graphite formed by graphtriyne sheets is introduced; its 3D structure is theoretically assessed by means of electronic structure and molecular dynamics computations within the DFT level of theory. It is found that the novel layered carbon allotrope is almost as compact as pristine graphite but the inherent porosity of the 2D graphyne sheets and its relative stacking leads to nanochannels that cross the material and whose subnanometer size could allow the diffusion and storage of gas species. A molecular prototype of the nanochannel is used to accurately determine first-principles adsorption energies and enthalpies for CO2, N2, H2O, and H2 within the pores. The proposed porous graphite presents no significant barrier for gas diffusion and shows a high propensity for CO2 physisorption with respect to the other relevant components in both pre- and postcombustion gas streams.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.publisherAmerican Chemical Societyes_ES
dc.relationMINECO/ICTI2013-2016/FIS2013-48275-C2-1-Pes_ES
dc.relation.isversionofPostprintes_ES
dc.rightsopenAccessen_EN
dc.subjectCarbon dioxidees_ES
dc.subjectCarbon allotropeses_ES
dc.subjectGraphyneses_ES
dc.subjectTwo-dimensional materialses_ES
dc.subjectPhysical adsorptiones_ES
dc.subjectAb initio calculationses_ES
dc.titleA novel nanoporous graphite based on graphynes: first-principles structure and carbon dioxide preferential physisorptiones_ES
dc.typeArtículoes_ES
dc.identifier.doi10.1021/acsami.6b08743-
dc.description.peerreviewedPeer reviewedes_ES
dc.relation.publisherversionhttp://dx.doi.org/10.1021/acsami.6b08743es_ES
dc.identifier.e-issn1944-8252-
dc.embargo.terms2017-09-26es_ES
dc.contributor.funderMinisterio de Economía y Competitividad (España)es_ES
dc.contributor.funderCentro de Supercomputación de Galiciaes_ES
dc.relation.csices_ES
oprm.item.hasRevisionno ko 0 false*
dc.identifier.funderhttp://dx.doi.org/10.13039/501100003329es_ES
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