Computer simulations of the structure of nanoporous carbons and higher density phases of carbon

The most stable form of solid carbon is graphite, a stacking of graphene 2 layers in which the carbon atoms show sp2 hybridization which leads to strong intra3 layer bonding. Diamond is a denser phase, obtained at high pressure. In diamond the 4 carbon atoms show sp3 hybridization. Metastable solid...

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Detalles Bibliográficos
Autores: Alonso, Lydia, Alonso Martín, Julio Alfonso, López Santodomingo, María José
Tipo de recurso: capítulo de libro
Fecha de publicación:2018
País:España
Institución:Universidad de Valladolid
Repositorio:UVaDOC. Repositorio Documental de la Universidad de Valladolid
OAI Identifier:oai:uvadoc.uva.es:10324/29154
Acceso en línea:http://uvadoc.uva.es/handle/10324/29154
Access Level:acceso abierto
Palabra clave:Nanoporous carbons
Molecular dynamics simulations
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spelling Computer simulations of the structure of nanoporous carbons and higher density phases of carbonAlonso, LydiaAlonso Martín, Julio AlfonsoLópez Santodomingo, María JoséNanoporous carbonsMolecular dynamics simulationsThe most stable form of solid carbon is graphite, a stacking of graphene 2 layers in which the carbon atoms show sp2 hybridization which leads to strong intra3 layer bonding. Diamond is a denser phase, obtained at high pressure. In diamond the 4 carbon atoms show sp3 hybridization. Metastable solid carbon phases can be pre5 pared also with lower density than graphite (in fact, densities lower than water); for 6 instance the carbide-derived carbons. These are porous materials with a quite disor7 dered structure. Atomistic computer simulations of carbide-derived carbons indicate 8 that the pore walls can be viewed as curved and planar nanographene ribbons with 9 numerous defects and open edges. Consequently, the hybridization of the carbon 10 atoms in the porous carbons is sp2. Because of the high porosity and large specific 11 surface area, nanoporous carbons find applications in gas adsorption, batteries and 12 nanocatalysis, among others. We have performed computer simulations, employing 13 large simulation cells and long simulation times, to reveal the details of the structure 14 of the nanoporous carbons. In the dynamical simulations the interactions between 15 the atoms are represented by empirical many-body potentials. We have also investi16 gated the effect of the density on the structure of the disordered carbons and on the 17 hybridization of the carbon atoms. At low densities, typical of the porous carbide18 derived carbons formed experimentally, the hybridization is sp2. On the other hand, 19 as the density of the disordered material increases, a growing fraction of atoms with 20 sp3 hybridization appearsSpringer International Publishing2018info:eu-repo/semantics/bookPartapplication/pdfhttp://uvadoc.uva.es/handle/10324/29154reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolidinstname:Universidad de ValladolidInglésinfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/4.0/oai:uvadoc.uva.es:10324/291542026-06-13T12:44:47Z
dc.title.none.fl_str_mv Computer simulations of the structure of nanoporous carbons and higher density phases of carbon
title Computer simulations of the structure of nanoporous carbons and higher density phases of carbon
spellingShingle Computer simulations of the structure of nanoporous carbons and higher density phases of carbon
Alonso, Lydia
Nanoporous carbons
Molecular dynamics simulations
title_short Computer simulations of the structure of nanoporous carbons and higher density phases of carbon
title_full Computer simulations of the structure of nanoporous carbons and higher density phases of carbon
title_fullStr Computer simulations of the structure of nanoporous carbons and higher density phases of carbon
title_full_unstemmed Computer simulations of the structure of nanoporous carbons and higher density phases of carbon
title_sort Computer simulations of the structure of nanoporous carbons and higher density phases of carbon
dc.creator.none.fl_str_mv Alonso, Lydia
Alonso Martín, Julio Alfonso
López Santodomingo, María José
author Alonso, Lydia
author_facet Alonso, Lydia
Alonso Martín, Julio Alfonso
López Santodomingo, María José
author_role author
author2 Alonso Martín, Julio Alfonso
López Santodomingo, María José
author2_role author
author
dc.subject.none.fl_str_mv Nanoporous carbons
Molecular dynamics simulations
topic Nanoporous carbons
Molecular dynamics simulations
description The most stable form of solid carbon is graphite, a stacking of graphene 2 layers in which the carbon atoms show sp2 hybridization which leads to strong intra3 layer bonding. Diamond is a denser phase, obtained at high pressure. In diamond the 4 carbon atoms show sp3 hybridization. Metastable solid carbon phases can be pre5 pared also with lower density than graphite (in fact, densities lower than water); for 6 instance the carbide-derived carbons. These are porous materials with a quite disor7 dered structure. Atomistic computer simulations of carbide-derived carbons indicate 8 that the pore walls can be viewed as curved and planar nanographene ribbons with 9 numerous defects and open edges. Consequently, the hybridization of the carbon 10 atoms in the porous carbons is sp2. Because of the high porosity and large specific 11 surface area, nanoporous carbons find applications in gas adsorption, batteries and 12 nanocatalysis, among others. We have performed computer simulations, employing 13 large simulation cells and long simulation times, to reveal the details of the structure 14 of the nanoporous carbons. In the dynamical simulations the interactions between 15 the atoms are represented by empirical many-body potentials. We have also investi16 gated the effect of the density on the structure of the disordered carbons and on the 17 hybridization of the carbon atoms. At low densities, typical of the porous carbide18 derived carbons formed experimentally, the hybridization is sp2. On the other hand, 19 as the density of the disordered material increases, a growing fraction of atoms with 20 sp3 hybridization appears
publishDate 2018
dc.date.none.fl_str_mv 2018
dc.type.none.fl_str_mv info:eu-repo/semantics/bookPart
format bookPart
dc.identifier.none.fl_str_mv http://uvadoc.uva.es/handle/10324/29154
url http://uvadoc.uva.es/handle/10324/29154
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Springer International Publishing
publisher.none.fl_str_mv Springer International Publishing
dc.source.none.fl_str_mv reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolid
instname:Universidad de Valladolid
instname_str Universidad de Valladolid
reponame_str UVaDOC. Repositorio Documental de la Universidad de Valladolid
collection UVaDOC. Repositorio Documental de la Universidad de Valladolid
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