Stability and Hydrogen Affinity of Graphite-Supported Wires of Cu, Ag, Au, Ni, Pd, and Pt

Autores
Soldano, Germán; Quaino, Paola Monica; Santos, Elizabeth del Carmen; Schmickler, Wolfgang
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The stability of Cu, Ag, Au, Ni, Pd, and Pt nanowires supported on graphite steps is investigated by density functional theory. Two step borders are examined: armchair and zigzag. It was found that the Ni, Pd, and Pt wires are more stable than coinage metal ones and that the zigzag configuration is the most energetically favored. The adsorption of hydrogen on such systems is also studied. In Ni, Pd, and Pt graphite-supported wires the reaction occurs on the wire, while in coinage metal wires hydrogen adsorbs directly on graphite steps, breaking the bond between wire and step. Our results suggest that, in early stages of wire formation, hydrogen adsorption could induce the desorption of coinage metals from graphite. The catalytic properties for hydrogen adsorption on graphite-supported and freestanding nanowires are also compared.
Fil: Soldano, Germán. Universidad Nacional de Córdoba. Facultad de Cs.químicas. Departamento de Química Teórica y Computacional; Argentina. Institute Of Theoretical Chemistry; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Institute Of Theoretical Chemistry; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina
Fil: Santos, Elizabeth del Carmen. Institute Of Theoretical Chemistry; Alemania. Universidad de Cordoba. Fac. de Matemática Astronomía y Física; España. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Schmickler, Wolfgang. Institute Of Theoretical Chemistry; Alemania
Materia
Graphene
Metal Nanowires
Hydrogen
Catalysis
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:11336/23479
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Stability and Hydrogen Affinity of Graphite-Supported Wires of Cu, Ag, Au, Ni, Pd, and PtSoldano, GermánQuaino, Paola MonicaSantos, Elizabeth del CarmenSchmickler, WolfgangGrapheneMetal NanowiresHydrogenCatalysishttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The stability of Cu, Ag, Au, Ni, Pd, and Pt nanowires supported on graphite steps is investigated by density functional theory. Two step borders are examined: armchair and zigzag. It was found that the Ni, Pd, and Pt wires are more stable than coinage metal ones and that the zigzag configuration is the most energetically favored. The adsorption of hydrogen on such systems is also studied. In Ni, Pd, and Pt graphite-supported wires the reaction occurs on the wire, while in coinage metal wires hydrogen adsorbs directly on graphite steps, breaking the bond between wire and step. Our results suggest that, in early stages of wire formation, hydrogen adsorption could induce the desorption of coinage metals from graphite. The catalytic properties for hydrogen adsorption on graphite-supported and freestanding nanowires are also compared.Fil: Soldano, Germán. Universidad Nacional de Córdoba. Facultad de Cs.químicas. Departamento de Química Teórica y Computacional; Argentina. Institute Of Theoretical Chemistry; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Institute Of Theoretical Chemistry; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; ArgentinaFil: Santos, Elizabeth del Carmen. Institute Of Theoretical Chemistry; Alemania. Universidad de Cordoba. Fac. de Matemática Astronomía y Física; España. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Schmickler, Wolfgang. Institute Of Theoretical Chemistry; AlemaniaAmer Chemical Soc Inc2013-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/23479Soldano, Germán; Quaino, Paola Monica; Santos, Elizabeth del Carmen; Schmickler, Wolfgang; Stability and Hydrogen Affinity of Graphite-Supported Wires of Cu, Ag, Au, Ni, Pd, and Pt; Amer Chemical Soc Inc; Journal of Physical Chemistry C; 117; 37; 8-2013; 19239-192441932-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp406361sinfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp406361sinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:06:39Zoai:ri.conicet.gov.ar:11336/23479instacron: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:34982025-09-29 10:06:39.35CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Stability and Hydrogen Affinity of Graphite-Supported Wires of Cu, Ag, Au, Ni, Pd, and Pt
title Stability and Hydrogen Affinity of Graphite-Supported Wires of Cu, Ag, Au, Ni, Pd, and Pt
spellingShingle Stability and Hydrogen Affinity of Graphite-Supported Wires of Cu, Ag, Au, Ni, Pd, and Pt
Soldano, Germán
Graphene
Metal Nanowires
Hydrogen
Catalysis
title_short Stability and Hydrogen Affinity of Graphite-Supported Wires of Cu, Ag, Au, Ni, Pd, and Pt
title_full Stability and Hydrogen Affinity of Graphite-Supported Wires of Cu, Ag, Au, Ni, Pd, and Pt
title_fullStr Stability and Hydrogen Affinity of Graphite-Supported Wires of Cu, Ag, Au, Ni, Pd, and Pt
title_full_unstemmed Stability and Hydrogen Affinity of Graphite-Supported Wires of Cu, Ag, Au, Ni, Pd, and Pt
title_sort Stability and Hydrogen Affinity of Graphite-Supported Wires of Cu, Ag, Au, Ni, Pd, and Pt
dc.creator.none.fl_str_mv Soldano, Germán
Quaino, Paola Monica
Santos, Elizabeth del Carmen
Schmickler, Wolfgang
author Soldano, Germán
author_facet Soldano, Germán
Quaino, Paola Monica
Santos, Elizabeth del Carmen
Schmickler, Wolfgang
author_role author
author2 Quaino, Paola Monica
Santos, Elizabeth del Carmen
Schmickler, Wolfgang
author2_role author
author
author
dc.subject.none.fl_str_mv Graphene
Metal Nanowires
Hydrogen
Catalysis
topic Graphene
Metal Nanowires
Hydrogen
Catalysis
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The stability of Cu, Ag, Au, Ni, Pd, and Pt nanowires supported on graphite steps is investigated by density functional theory. Two step borders are examined: armchair and zigzag. It was found that the Ni, Pd, and Pt wires are more stable than coinage metal ones and that the zigzag configuration is the most energetically favored. The adsorption of hydrogen on such systems is also studied. In Ni, Pd, and Pt graphite-supported wires the reaction occurs on the wire, while in coinage metal wires hydrogen adsorbs directly on graphite steps, breaking the bond between wire and step. Our results suggest that, in early stages of wire formation, hydrogen adsorption could induce the desorption of coinage metals from graphite. The catalytic properties for hydrogen adsorption on graphite-supported and freestanding nanowires are also compared.
Fil: Soldano, Germán. Universidad Nacional de Córdoba. Facultad de Cs.químicas. Departamento de Química Teórica y Computacional; Argentina. Institute Of Theoretical Chemistry; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Institute Of Theoretical Chemistry; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina
Fil: Santos, Elizabeth del Carmen. Institute Of Theoretical Chemistry; Alemania. Universidad de Cordoba. Fac. de Matemática Astronomía y Física; España. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Schmickler, Wolfgang. Institute Of Theoretical Chemistry; Alemania
description The stability of Cu, Ag, Au, Ni, Pd, and Pt nanowires supported on graphite steps is investigated by density functional theory. Two step borders are examined: armchair and zigzag. It was found that the Ni, Pd, and Pt wires are more stable than coinage metal ones and that the zigzag configuration is the most energetically favored. The adsorption of hydrogen on such systems is also studied. In Ni, Pd, and Pt graphite-supported wires the reaction occurs on the wire, while in coinage metal wires hydrogen adsorbs directly on graphite steps, breaking the bond between wire and step. Our results suggest that, in early stages of wire formation, hydrogen adsorption could induce the desorption of coinage metals from graphite. The catalytic properties for hydrogen adsorption on graphite-supported and freestanding nanowires are also compared.
publishDate 2013
dc.date.none.fl_str_mv 2013-08
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/11336/23479
Soldano, Germán; Quaino, Paola Monica; Santos, Elizabeth del Carmen; Schmickler, Wolfgang; Stability and Hydrogen Affinity of Graphite-Supported Wires of Cu, Ag, Au, Ni, Pd, and Pt; Amer Chemical Soc Inc; Journal of Physical Chemistry C; 117; 37; 8-2013; 19239-19244
1932-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/23479
identifier_str_mv Soldano, Germán; Quaino, Paola Monica; Santos, Elizabeth del Carmen; Schmickler, Wolfgang; Stability and Hydrogen Affinity of Graphite-Supported Wires of Cu, Ag, Au, Ni, Pd, and Pt; Amer Chemical Soc Inc; Journal of Physical Chemistry C; 117; 37; 8-2013; 19239-19244
1932-7447
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp406361s
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp406361s
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
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Amer Chemical Soc Inc
publisher.none.fl_str_mv Amer Chemical Soc Inc
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
_version_ 1844613917469310976
score 13.070432

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