Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics

Autores
Soldano, Germán; Juarez, Maria Fernanda; Teo, Barry W. T.; Santos, Elizabeth del Carmen
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Edges play a determining role in the electronic and transport properties of graphene, how-ever, their actual morphology and configuration remain unknown. Using ab initio thermo-dynamics, we have systematically studied the stability and structure of armchair andzigzag edges of graphene in pure O2and combined O2and H2environments. In total, 81different nanostructures were investigated, however, only a few of them domain the phasediagram. Our calculations show that zigzag edges are less stable than armchair edges.Nonetheless, the former exhibit a much richer diversity in terms of structures. The oxy-gen-terminated edges occupy the largest regions in the phase stability diagram in compar-ison with hydrogen-oxygen-terminated edges, which correspond to carboxyl and alcoholfunctional groups
Fil: Soldano, Germán. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Juarez, Maria Fernanda. Ulm University; Alemania
Fil: Teo, Barry W. T.. National University of Singapore; Singapur
Fil: Santos, Elizabeth del Carmen. Ulm University; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Materia
Graphene Oxidation
Ab Initio Thermodynamics
Hydrogen Oxygen Atmosphere
Surface Phase Diagram
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/31435
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamicsSoldano, GermánJuarez, Maria FernandaTeo, Barry W. T.Santos, Elizabeth del CarmenGraphene OxidationAb Initio ThermodynamicsHydrogen Oxygen AtmosphereSurface Phase Diagramhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Edges play a determining role in the electronic and transport properties of graphene, how-ever, their actual morphology and configuration remain unknown. Using ab initio thermo-dynamics, we have systematically studied the stability and structure of armchair andzigzag edges of graphene in pure O2and combined O2and H2environments. In total, 81different nanostructures were investigated, however, only a few of them domain the phasediagram. Our calculations show that zigzag edges are less stable than armchair edges.Nonetheless, the former exhibit a much richer diversity in terms of structures. The oxy-gen-terminated edges occupy the largest regions in the phase stability diagram in compar-ison with hydrogen-oxygen-terminated edges, which correspond to carboxyl and alcoholfunctional groupsFil: Soldano, Germán. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Juarez, Maria Fernanda. Ulm University; AlemaniaFil: Teo, Barry W. T.. National University of Singapore; SingapurFil: Santos, Elizabeth del Carmen. Ulm University; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; ArgentinaPergamon-Elsevier Science Ltd.2014-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/31435Santos, Elizabeth del Carmen; Teo, Barry W. T.; Juarez, Maria Fernanda; Soldano, Germán; Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics; Pergamon-Elsevier Science Ltd.; Carbon; 78; 11-2014; 181-1890008-6223CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.carbon.2014.06.070info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0008622314006162info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:09:17Zoai:ri.conicet.gov.ar:11336/31435instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-10 13:09:17.947CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics
title Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics
spellingShingle Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics
Soldano, Germán
Graphene Oxidation
Ab Initio Thermodynamics
Hydrogen Oxygen Atmosphere
Surface Phase Diagram
title_short Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics
title_full Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics
title_fullStr Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics
title_full_unstemmed Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics
title_sort Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics
dc.creator.none.fl_str_mv Soldano, Germán
Juarez, Maria Fernanda
Teo, Barry W. T.
Santos, Elizabeth del Carmen
author Soldano, Germán
author_facet Soldano, Germán
Juarez, Maria Fernanda
Teo, Barry W. T.
Santos, Elizabeth del Carmen
author_role author
author2 Juarez, Maria Fernanda
Teo, Barry W. T.
Santos, Elizabeth del Carmen
author2_role author
author
author
dc.subject.none.fl_str_mv Graphene Oxidation
Ab Initio Thermodynamics
Hydrogen Oxygen Atmosphere
Surface Phase Diagram
topic Graphene Oxidation
Ab Initio Thermodynamics
Hydrogen Oxygen Atmosphere
Surface Phase Diagram
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Edges play a determining role in the electronic and transport properties of graphene, how-ever, their actual morphology and configuration remain unknown. Using ab initio thermo-dynamics, we have systematically studied the stability and structure of armchair andzigzag edges of graphene in pure O2and combined O2and H2environments. In total, 81different nanostructures were investigated, however, only a few of them domain the phasediagram. Our calculations show that zigzag edges are less stable than armchair edges.Nonetheless, the former exhibit a much richer diversity in terms of structures. The oxy-gen-terminated edges occupy the largest regions in the phase stability diagram in compar-ison with hydrogen-oxygen-terminated edges, which correspond to carboxyl and alcoholfunctional groups
Fil: Soldano, Germán. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Juarez, Maria Fernanda. Ulm University; Alemania
Fil: Teo, Barry W. T.. National University of Singapore; Singapur
Fil: Santos, Elizabeth del Carmen. Ulm University; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
description Edges play a determining role in the electronic and transport properties of graphene, how-ever, their actual morphology and configuration remain unknown. Using ab initio thermo-dynamics, we have systematically studied the stability and structure of armchair andzigzag edges of graphene in pure O2and combined O2and H2environments. In total, 81different nanostructures were investigated, however, only a few of them domain the phasediagram. Our calculations show that zigzag edges are less stable than armchair edges.Nonetheless, the former exhibit a much richer diversity in terms of structures. The oxy-gen-terminated edges occupy the largest regions in the phase stability diagram in compar-ison with hydrogen-oxygen-terminated edges, which correspond to carboxyl and alcoholfunctional groups
publishDate 2014
dc.date.none.fl_str_mv 2014-11
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/31435
Santos, Elizabeth del Carmen; Teo, Barry W. T.; Juarez, Maria Fernanda; Soldano, Germán; Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics; Pergamon-Elsevier Science Ltd.; Carbon; 78; 11-2014; 181-189
0008-6223
CONICET Digital
CONICET
url http://hdl.handle.net/11336/31435
identifier_str_mv Santos, Elizabeth del Carmen; Teo, Barry W. T.; Juarez, Maria Fernanda; Soldano, Germán; Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics; Pergamon-Elsevier Science Ltd.; Carbon; 78; 11-2014; 181-189
0008-6223
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.carbon.2014.06.070
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0008622314006162
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd.
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd.
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.993085

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