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

8 págs.; 4 figs.; 1 tab.

Detalles Bibliográficos
Autores: Bartolomei, Massimiliano, Giorgi, Giacomo
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2016
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/143193
Acceso en línea:http://hdl.handle.net/10261/143193
Access Level:acceso abierto
Palabra clave:Carbon dioxide
Carbon allotropes
Graphynes
Two-dimensional materials
Physical adsorption
Ab initio calculations
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spelling A novel nanoporous graphite based on graphynes: first-principles structure and carbon dioxide preferential physisorptionBartolomei, MassimilianoGiorgi, GiacomoCarbon dioxideCarbon allotropesGraphynesTwo-dimensional materialsPhysical adsorptionAb initio calculations8 págs.; 4 figs.; 1 tab.Ubiquitous 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.The work has been funded by the Spanish grant FIS2013- 48275-C2-1-P. Allocation of computing time by CESGA (Spain) is also acknowledged.Peer reviewedAmerican Chemical SocietyMinisterio de Economía y Competitividad (España)Centro de Supercomputación de GaliciaConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]201720172016info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/143193reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2013-48275-C2-1-Phttp://dx.doi.org/10.1021/acsami.6b08743Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1431932026-05-22T06:33:51Z
dc.title.none.fl_str_mv A novel nanoporous graphite based on graphynes: first-principles structure and carbon dioxide preferential physisorption
title A novel nanoporous graphite based on graphynes: first-principles structure and carbon dioxide preferential physisorption
spellingShingle A novel nanoporous graphite based on graphynes: first-principles structure and carbon dioxide preferential physisorption
Bartolomei, Massimiliano
Carbon dioxide
Carbon allotropes
Graphynes
Two-dimensional materials
Physical adsorption
Ab initio calculations
title_short A novel nanoporous graphite based on graphynes: first-principles structure and carbon dioxide preferential physisorption
title_full A novel nanoporous graphite based on graphynes: first-principles structure and carbon dioxide preferential physisorption
title_fullStr A novel nanoporous graphite based on graphynes: first-principles structure and carbon dioxide preferential physisorption
title_full_unstemmed A novel nanoporous graphite based on graphynes: first-principles structure and carbon dioxide preferential physisorption
title_sort A novel nanoporous graphite based on graphynes: first-principles structure and carbon dioxide preferential physisorption
dc.creator.none.fl_str_mv Bartolomei, Massimiliano
Giorgi, Giacomo
author Bartolomei, Massimiliano
author_facet Bartolomei, Massimiliano
Giorgi, Giacomo
author_role author
author2 Giorgi, Giacomo
author2_role author
dc.contributor.none.fl_str_mv Ministerio de Economía y Competitividad (España)
Centro de Supercomputación de Galicia
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Carbon dioxide
Carbon allotropes
Graphynes
Two-dimensional materials
Physical adsorption
Ab initio calculations
topic Carbon dioxide
Carbon allotropes
Graphynes
Two-dimensional materials
Physical adsorption
Ab initio calculations
description 8 págs.; 4 figs.; 1 tab.
publishDate 2016
dc.date.none.fl_str_mv 2016
2017
2017
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/143193
url http://hdl.handle.net/10261/143193
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2013-48275-C2-1-P
http://dx.doi.org/10.1021/acsami.6b08743
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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