English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/127026
COMPARTIR / IMPACTO:
Estadísticas
logo share SHARE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Título

First principles investigation of hydrogen physical adsorption on graphynes’ layers

AutorBartolomei, Massimiliano ; Carmona-Novillo, Estela ; Giorgi, Giacomo
Fecha de publicación10-sep-2015
EditorElsevier
CitaciónCarbon 95: 1076-1081 (2015)
ResumenGraphynes 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.
Descripción6 pags.; 4 figs.; 1 app.
Versión del editorhttp://dx.doi.org/10.1016/j.carbon.2015.08.118
URIhttp://hdl.handle.net/10261/127026
DOI10.1016/j.carbon.2015.08.118
ISSN0008-6223
Aparece en las colecciones: (CFMAC-IFF) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
MBartolomei.pdfPreprint322,78 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 

Artículos relacionados:


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.