O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling

Autores
Volker, Edgar; Williams, Federico José; Calvo, Ernesto Julio; Jacob, Timo; Schiffrin, David J.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Surface segregation effects on polycrystalline Au-Cu alloys (Au 0.80Cu 0.20, Au 0.85Cu 0.15 and Au 0.90Cu 0.10) were studied at room temperature by angle resolved XPS (ARXPS) and density functional theory (DFT) before and after exposure to O 2. Au surface enrichment was found as predicted from calculations showing that this process is energetically favourable, with a segregation energy for Au in a Cu matrix of -0.37 eV atom -1. Surface enrichment with Cu was observed after exposure to O 2 due to its dissociative adsorption, in agreement with DFT calculations that predicted an energy gain of -1.80 eV atom -1 for the transfer of Cu atoms to a surface containing adsorbed oxygen atoms, thus leading to an inversion in surface population.
Fil: Volker, Edgar. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Fil: Williams, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Fil: Calvo, Ernesto Julio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Fil: Jacob, Timo. Universitat Ulm; Alemania
Fil: Schiffrin, David J.. University of Liverpool; Reino Unido
Materia
Alloys
Au
Cu
Xps
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:11336/70957
Acceder
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network_name_str CONICET Digital (CONICET)
spelling O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modellingVolker, EdgarWilliams, Federico JoséCalvo, Ernesto JulioJacob, TimoSchiffrin, David J.AlloysAuCuXpshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Surface segregation effects on polycrystalline Au-Cu alloys (Au 0.80Cu 0.20, Au 0.85Cu 0.15 and Au 0.90Cu 0.10) were studied at room temperature by angle resolved XPS (ARXPS) and density functional theory (DFT) before and after exposure to O 2. Au surface enrichment was found as predicted from calculations showing that this process is energetically favourable, with a segregation energy for Au in a Cu matrix of -0.37 eV atom -1. Surface enrichment with Cu was observed after exposure to O 2 due to its dissociative adsorption, in agreement with DFT calculations that predicted an energy gain of -1.80 eV atom -1 for the transfer of Cu atoms to a surface containing adsorbed oxygen atoms, thus leading to an inversion in surface population.Fil: Volker, Edgar. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; ArgentinaFil: Williams, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; ArgentinaFil: Calvo, Ernesto Julio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; ArgentinaFil: Jacob, Timo. Universitat Ulm; AlemaniaFil: Schiffrin, David J.. University of Liverpool; Reino UnidoRoyal Society of Chemistry2012-05info: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/11336/70957Volker, Edgar; Williams, Federico José; Calvo, Ernesto Julio; Jacob, Timo; Schiffrin, David J.; O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 14; 20; 5-2012; 7448-74551463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/c2cp40565binfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/c2cp40565binfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:13:48Zoai:ri.conicet.gov.ar:11336/70957instacron: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:34982025-10-22 12:13:48.517CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling
title O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling
spellingShingle O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling
Volker, Edgar
Alloys
Au
Cu
Xps
title_short O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling
title_full O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling
title_fullStr O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling
title_full_unstemmed O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling
title_sort O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling
dc.creator.none.fl_str_mv Volker, Edgar
Williams, Federico José
Calvo, Ernesto Julio
Jacob, Timo
Schiffrin, David J.
author Volker, Edgar
author_facet Volker, Edgar
Williams, Federico José
Calvo, Ernesto Julio
Jacob, Timo
Schiffrin, David J.
author_role author
author2 Williams, Federico José
Calvo, Ernesto Julio
Jacob, Timo
Schiffrin, David J.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Alloys
Au
Cu
Xps
topic Alloys
Au
Cu
Xps
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Surface segregation effects on polycrystalline Au-Cu alloys (Au 0.80Cu 0.20, Au 0.85Cu 0.15 and Au 0.90Cu 0.10) were studied at room temperature by angle resolved XPS (ARXPS) and density functional theory (DFT) before and after exposure to O 2. Au surface enrichment was found as predicted from calculations showing that this process is energetically favourable, with a segregation energy for Au in a Cu matrix of -0.37 eV atom -1. Surface enrichment with Cu was observed after exposure to O 2 due to its dissociative adsorption, in agreement with DFT calculations that predicted an energy gain of -1.80 eV atom -1 for the transfer of Cu atoms to a surface containing adsorbed oxygen atoms, thus leading to an inversion in surface population.
Fil: Volker, Edgar. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Fil: Williams, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Fil: Calvo, Ernesto Julio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Fil: Jacob, Timo. Universitat Ulm; Alemania
Fil: Schiffrin, David J.. University of Liverpool; Reino Unido
description Surface segregation effects on polycrystalline Au-Cu alloys (Au 0.80Cu 0.20, Au 0.85Cu 0.15 and Au 0.90Cu 0.10) were studied at room temperature by angle resolved XPS (ARXPS) and density functional theory (DFT) before and after exposure to O 2. Au surface enrichment was found as predicted from calculations showing that this process is energetically favourable, with a segregation energy for Au in a Cu matrix of -0.37 eV atom -1. Surface enrichment with Cu was observed after exposure to O 2 due to its dissociative adsorption, in agreement with DFT calculations that predicted an energy gain of -1.80 eV atom -1 for the transfer of Cu atoms to a surface containing adsorbed oxygen atoms, thus leading to an inversion in surface population.
publishDate 2012
dc.date.none.fl_str_mv 2012-05
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/11336/70957
Volker, Edgar; Williams, Federico José; Calvo, Ernesto Julio; Jacob, Timo; Schiffrin, David J.; O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 14; 20; 5-2012; 7448-7455
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/70957
identifier_str_mv Volker, Edgar; Williams, Federico José; Calvo, Ernesto Julio; Jacob, Timo; Schiffrin, David J.; O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 14; 20; 5-2012; 7448-7455
1463-9076
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/c2cp40565b
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/c2cp40565b
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 Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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 12.982451

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