Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/127026
COMPARTIR / EXPORTAR:
SHARE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Campo DC | Valor | Lengua/Idioma |
---|---|---|
dc.contributor.author | Bartolomei, Massimiliano | es_ES |
dc.contributor.author | Carmona-Novillo, Estela | es_ES |
dc.contributor.author | Giorgi, Giacomo | es_ES |
dc.date.issued | 2015-09-10 | - |
dc.identifier.citation | Carbon 95: 1076-1081 (2015) | es_ES |
dc.identifier.issn | 0008-6223 | - |
dc.identifier.uri | http://hdl.handle.net/10261/127026 | - |
dc.description | 6 pags.; 4 figs.; 1 app. | es_ES |
dc.description.abstract | Graphynes 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.sponsorship | The 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.iso | eng | es_ES |
dc.publisher | Elsevier | es_ES |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2013-48275-C2-1-P | es_ES |
dc.relation.isversionof | Preprint | es_ES |
dc.rights | openAccess | es_ES |
dc.title | First principles investigation of hydrogen physical adsorption on graphynes’ layers | es_ES |
dc.type | preprint | es_ES |
dc.identifier.doi | 10.1016/j.carbon.2015.08.118 | - |
dc.description.peerreviewed | Peer reviewed | es_ES |
dc.relation.publisherversion | http://dx.doi.org/10.1016/j.carbon.2015.08.118 | es_ES |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | es_ES |
dc.contributor.funder | Centro de Supercomputación de Galicia | - |
dc.relation.csic | Sí | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_816b | es_ES |
item.openairetype | preprint | - |
item.cerifentitytype | Publications | - |
item.languageiso639-1 | en | - |
item.grantfulltext | open | - |
item.openairecristype | http://purl.org/coar/resource_type/c_816b | - |
item.fulltext | With Fulltext | - |
Aparece en las colecciones: | (CFMAC-IFF) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
MBartolomei.pdf | Preprint | 322,78 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
WEB OF SCIENCETM
Citations
42
checked on 23-nov-2021
Page view(s)
264
checked on 28-mar-2024
Download(s)
230
checked on 28-mar-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.