A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium

Autores
Quiroga, Matías Abel Oscar; Cabeza, Gabriela Fernanda; Sanchez, Miguel Dario
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Density functional theory st udies were performed to und erstand the early stage of graphene like structures nucleation and growth on Pd. Th e adsorption of C atoms on four Pd(111) surface models was examine d. We found adsorption energies ranging from -479 kJmol -1 , for a top site on a Pd( 111) surface, to -804 kJmol -1 , for a hollow-hcp site for Pd step-edge (111) surfaces. Local density of state curves analysis showed significant carbon/palladium bond hybridization. When in corporating new C atoms, these were attracted by the adatoms simulating a hexagonal ring. The calculations using a surface model containing steps, terrace and clusters su ggested that the nucleation of atomic C is promoted.
Fil: Quiroga, Matías Abel Oscar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Sanchez, Miguel Dario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Materia
DENSITY FUNCTIONAL CALCULATIONS
CARBON CHEMISORPTION
PALLADIUM CATALYST
C RINGS
GRAPHENE
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:11336/68074
Acceder
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network_name_str CONICET Digital (CONICET)
spelling A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladiumQuiroga, Matías Abel OscarCabeza, Gabriela FernandaSanchez, Miguel DarioDENSITY FUNCTIONAL CALCULATIONSCARBON CHEMISORPTIONPALLADIUM CATALYSTC RINGSGRAPHENEhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Density functional theory st udies were performed to und erstand the early stage of graphene like structures nucleation and growth on Pd. Th e adsorption of C atoms on four Pd(111) surface models was examine d. We found adsorption energies ranging from -479 kJmol -1 , for a top site on a Pd( 111) surface, to -804 kJmol -1 , for a hollow-hcp site for Pd step-edge (111) surfaces. Local density of state curves analysis showed significant carbon/palladium bond hybridization. When in corporating new C atoms, these were attracted by the adatoms simulating a hexagonal ring. The calculations using a surface model containing steps, terrace and clusters su ggested that the nucleation of atomic C is promoted.Fil: Quiroga, Matías Abel Oscar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Sanchez, Miguel Dario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; ArgentinaTrade Science2011-05info: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/11336/68074Quiroga, Matías Abel Oscar; Cabeza, Gabriela Fernanda; Sanchez, Miguel Dario; A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium; Trade Science; Physical Chemistry; 6; 4; 5-2011; 175-1810974-7524CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.tsijournals.com/abstract/a-density-functional-theory-study-of-the-mechanisms-and-energetics-of-graphenelike-structures-growth-on-palladium-3818.htmlinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:52:49Zoai:ri.conicet.gov.ar:11336/68074instacron: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:34982025-09-03 09:52:49.679CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium
title A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium
spellingShingle A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium
Quiroga, Matías Abel Oscar
DENSITY FUNCTIONAL CALCULATIONS
CARBON CHEMISORPTION
PALLADIUM CATALYST
C RINGS
GRAPHENE
title_short A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium
title_full A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium
title_fullStr A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium
title_full_unstemmed A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium
title_sort A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium
dc.creator.none.fl_str_mv Quiroga, Matías Abel Oscar
Cabeza, Gabriela Fernanda
Sanchez, Miguel Dario
author Quiroga, Matías Abel Oscar
author_facet Quiroga, Matías Abel Oscar
Cabeza, Gabriela Fernanda
Sanchez, Miguel Dario
author_role author
author2 Cabeza, Gabriela Fernanda
Sanchez, Miguel Dario
author2_role author
author
dc.subject.none.fl_str_mv DENSITY FUNCTIONAL CALCULATIONS
CARBON CHEMISORPTION
PALLADIUM CATALYST
C RINGS
GRAPHENE
topic DENSITY FUNCTIONAL CALCULATIONS
CARBON CHEMISORPTION
PALLADIUM CATALYST
C RINGS
GRAPHENE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Density functional theory st udies were performed to und erstand the early stage of graphene like structures nucleation and growth on Pd. Th e adsorption of C atoms on four Pd(111) surface models was examine d. We found adsorption energies ranging from -479 kJmol -1 , for a top site on a Pd( 111) surface, to -804 kJmol -1 , for a hollow-hcp site for Pd step-edge (111) surfaces. Local density of state curves analysis showed significant carbon/palladium bond hybridization. When in corporating new C atoms, these were attracted by the adatoms simulating a hexagonal ring. The calculations using a surface model containing steps, terrace and clusters su ggested that the nucleation of atomic C is promoted.
Fil: Quiroga, Matías Abel Oscar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Sanchez, Miguel Dario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
description Density functional theory st udies were performed to und erstand the early stage of graphene like structures nucleation and growth on Pd. Th e adsorption of C atoms on four Pd(111) surface models was examine d. We found adsorption energies ranging from -479 kJmol -1 , for a top site on a Pd( 111) surface, to -804 kJmol -1 , for a hollow-hcp site for Pd step-edge (111) surfaces. Local density of state curves analysis showed significant carbon/palladium bond hybridization. When in corporating new C atoms, these were attracted by the adatoms simulating a hexagonal ring. The calculations using a surface model containing steps, terrace and clusters su ggested that the nucleation of atomic C is promoted.
publishDate 2011
dc.date.none.fl_str_mv 2011-05
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/11336/68074
Quiroga, Matías Abel Oscar; Cabeza, Gabriela Fernanda; Sanchez, Miguel Dario; A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium; Trade Science; Physical Chemistry; 6; 4; 5-2011; 175-181
0974-7524
CONICET Digital
CONICET
url http://hdl.handle.net/11336/68074
identifier_str_mv Quiroga, Matías Abel Oscar; Cabeza, Gabriela Fernanda; Sanchez, Miguel Dario; A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium; Trade Science; Physical Chemistry; 6; 4; 5-2011; 175-181
0974-7524
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.tsijournals.com/abstract/a-density-functional-theory-study-of-the-mechanisms-and-energetics-of-graphenelike-structures-growth-on-palladium-3818.html
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 Trade Science
publisher.none.fl_str_mv Trade Science
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 13.13397

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