English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/172756
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:

Nanostructure Selectivity for Molecular Adsorption and Separation: The Case of Graphyne Layers

AutorApriliyanto, Y. B.; Faginas Lago, N.; Lombardi, A.; Evangelisti, S.; Bartolomei, Massimiliano ; Leininger, T.; Pirani, F.
Fecha de publicación21-jun-2018
EditorAmerican Chemical Society
CitaciónJournal of Physical Chemistry C 122: 16195-16208 (2018)
ResumenGraphynes are porous derivatives of graphene that can be considered as ideal 2D nanofilters. Here, we investigate by theoretical methods graphtriyne multilayers, proposing them as membranes featuring pores of subnanometer size suitable for CO/N separation and CO uptake. The potential energy surfaces, representing the intermolecular interactions within the CO/N gaseous mixtures and between the graphtriyne layers and the molecules, have been formulated in an internally consistent way, by adopting potential models far more accurate than the traditional Lennard-Jones functions, routinely used to predict static and dynamical properties of matter. The new force fields so obtained and tested on accurate ab initio calculations have been used to perform extensive molecular dynamics simulations of membrane selectivity and adsorption. The accuracy of the potentials granted a quantitative description of the interactions and realistic results for the dynamics under a wide range of conditions of applied interest, indicating a single-layer permeation ratio CO/N of 4.25 (meaning that permeations of CO are typically 4.25 times those of N). At low pressure, graphtriyne bilayer membranes exhibit good performances as a molecular sieving candidate for postcombustion CO separation because of a high permeance and a relatively good selectivity. On the other hand, graphtriyne trilayer membranes present a relatively high interlayer adsorption selectivity and a high CO uptake. Such properties make these graphyne nanostructures versatile materials competitive with other carbon-based adsorbing membranes suitable to cope with post-combustion CO emissions. Moreover, guidelines for the extension of the proposed methodology to carbon nanostructures and other gaseous mixtures of relevance for atmosphere and combustion are also provided.
Descripción14 pags., 15 figs., 4 tabs.
Versión del editorhttp://doi.org/10.1021/acs.jpcc.8b04960
Identificadoresdoi: 10.1021/acs.jpcc.8b04960
issn: 1932-7455
Aparece en las colecciones: (CFMAC-IFF) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
Nanostructure Selectivity.pdf Embargado hasta 21 de junio de 20194,26 MBAdobe PDFVista previa
Visualizar/Abrir     Petición de una copia
Supporting Information.pdf1,87 MBAdobe PDFVista previa
Mostrar el registro completo

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