English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/143193
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

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

A novel nanoporous graphite based on graphynes: first-principles structure and carbon dioxide preferential physisorption

AutorBartolomei, Massimiliano ; Giorgi, Giacomo
Palabras claveCarbon dioxide
Carbon allotropes
Two-dimensional materials
Physical adsorption
Ab initio calculations
Fecha de publicación26-sep-2016
EditorAmerican Chemical Society
CitaciónACS Applied Materials and Interfaces, 8 (41): 27996–28003 (2016)
ResumenUbiquitous 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.
Descripción8 págs.; 4 figs.; 1 tab.
Versión del editorhttp://dx.doi.org/10.1021/acsami.6b08743
Aparece en las colecciones: (CFMAC-IFF) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
ANovelNanoporous.pdfPostprint A Novel Nanoporous Graphite Based on Graphynes: First-Principles Structure and Carbon Dioxide Preferential Physisorption1,14 MBAdobe PDFVista previa
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.