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http://hdl.handle.net/10261/172756
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dc.contributor.author | Apriliyanto, Y. B. | - |
dc.contributor.author | Faginas-Lago, N. | - |
dc.contributor.author | Lombardi, A. | - |
dc.contributor.author | Evangelisti, S. | - |
dc.contributor.author | Bartolomei, Massimiliano | - |
dc.contributor.author | Leininger, Theodor | - |
dc.contributor.author | Pirani, F. | - |
dc.date.accessioned | 2018-11-28T12:39:57Z | - |
dc.date.available | 2018-11-28T12:39:57Z | - |
dc.date.issued | 2018-06-21 | - |
dc.identifier | doi: 10.1021/acs.jpcc.8b04960 | - |
dc.identifier | issn: 1932-7455 | - |
dc.identifier.citation | Journal of Physical Chemistry C 122: 16195-16208 (2018) | - |
dc.identifier.uri | http://hdl.handle.net/10261/172756 | - |
dc.description | 14 pags., 15 figs., 4 tabs. | - |
dc.description.abstract | Graphynes 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. | - |
dc.description.sponsorship | Y.B.A. gratefully acknowledges the financial support from the “Theoretical Chemistry and Computational Modelling” (TCCM) Erasmus-Plus Master program. N.F.L. acknowledges the financial support from Fondazione Cassa di Risparmio di Perugia (P 2014/1255, ACT 2014/6167). S.E. and T.L. acknowledge the “Programme Investissements d’Avenir” ANR- 11-IDEX-0002-02, reference ANR-10-LABX-0037-NEXT for financial support. A.L. acknowledges support for “Fondazione Cassa Risparmio Perugia (Codice Progetto: 2015.0331.021 Ricerca Scientifica e Tecnologica)”, from Fondo Ricerca di Base 2014 of the Universitàdi Perugia and from MIUR PRIN 2015 (contract 2015F59J3R 002). A.L. and N.F.L. also thank the OU Supercomputing Center for Education & Research (OSCER) at the University of Oklahoma, for allocated computing time. N.F.L., A.L., and F.P. thank MIUR and the University of Perugia for the financial support of the AMIS project through the program “Dipartimenti di Eccellenza”. M.B. acknowledges support from the FIS2017−84391−C2−2−P Spanish Grant. Allocation of computing time by CESGA (Spain) is also acknowledged | - |
dc.publisher | American Chemical Society | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2017-84391-C2-2-P | - |
dc.relation.isversionof | Publisher's version | - |
dc.rights | openAccess | en_EN |
dc.title | Nanostructure Selectivity for Molecular Adsorption and Separation: The Case of Graphyne Layers | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1021/acs.jpcc.8b04960 | - |
dc.relation.publisherversion | http://doi.org/10.1021/acs.jpcc.8b04960 | - |
dc.embargo.terms | 2019-06-21 | - |
dc.date.updated | 2018-11-28T12:39:57Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.contributor.funder | Fondazione Cassa di Risparmio di Perugia | - |
dc.contributor.funder | Agence Nationale de la Recherche (France) | - |
dc.contributor.funder | Ministero dell'Istruzione, dell'Università e della Ricerca | - |
dc.contributor.funder | Oklahoma State University | - |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | - |
dc.contributor.funder | Università degli Studi di Perugia | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/100007069 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003407 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100001665 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100004486 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
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Nanostructure Selectivity.pdf | 4,26 MB | Adobe PDF | Visualizar/Abrir | |
Supporting Information.pdf | 1,87 MB | Adobe PDF | Visualizar/Abrir |
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