DFT study of the formation of Cd-Ag surface alloys on Ag surfaces

Autores
Ambrusi, Rubén Eduardo; Garcia, Silvana Graciela; Pronsato, Maria Estela
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We investigate the feasibility of forming a surface alloy between Ag and Cd on Ag surfaces, employing Density Functional Theory calculations. Six layers slabs are used to model surface alloy systems. Adsorption energies for Cd atoms and a monolayer on Ag(1 1 1) and Ag(1 0 0) surfaces are calculated, and compared with surface alloy formation energies, verifying the energetic preference of Ag and Cd to stay in alloyed form on the surface, as found in different electrochemical experiences for this system. This means that there is an electronic effect which favors this type of phenomenon. An analysis of the charge densities and projected densities of states for the different structures proposed is also performed.
Fil: Ambrusi, Rubén Eduardo. 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: Garcia, Silvana Graciela. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina. Universidad Nacional del Sur. Departamento de Ingeniería Química. Instituto de Ingeniería Electroquímica y Corrosión; Argentina
Fil: Pronsato, Maria Estela. 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
Materia
Adsorption Energies
Cadmium
Density Functional Calculations
Silver
Surface Alloy
Underpotential Deposition
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:11336/62309
Acceder
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network_name_str CONICET Digital (CONICET)
spelling DFT study of the formation of Cd-Ag surface alloys on Ag surfacesAmbrusi, Rubén EduardoGarcia, Silvana GracielaPronsato, Maria EstelaAdsorption EnergiesCadmiumDensity Functional CalculationsSilverSurface AlloyUnderpotential Depositionhttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2We investigate the feasibility of forming a surface alloy between Ag and Cd on Ag surfaces, employing Density Functional Theory calculations. Six layers slabs are used to model surface alloy systems. Adsorption energies for Cd atoms and a monolayer on Ag(1 1 1) and Ag(1 0 0) surfaces are calculated, and compared with surface alloy formation energies, verifying the energetic preference of Ag and Cd to stay in alloyed form on the surface, as found in different electrochemical experiences for this system. This means that there is an electronic effect which favors this type of phenomenon. An analysis of the charge densities and projected densities of states for the different structures proposed is also performed.Fil: Ambrusi, Rubén Eduardo. 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: Garcia, Silvana Graciela. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina. Universidad Nacional del Sur. Departamento de Ingeniería Química. Instituto de Ingeniería Electroquímica y Corrosión; ArgentinaFil: Pronsato, Maria Estela. 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; ArgentinaElsevier Science2016-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/62309Ambrusi, Rubén Eduardo; Garcia, Silvana Graciela; Pronsato, Maria Estela; DFT study of the formation of Cd-Ag surface alloys on Ag surfaces; Elsevier Science; Computacional Materials Science; 118; 6-2016; 316-3240927-0256CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2016.03.025info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0927025616301239info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:38:43Zoai:ri.conicet.gov.ar:11336/62309instacron: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:34982025-10-15 14:38:43.381CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT study of the formation of Cd-Ag surface alloys on Ag surfaces
title DFT study of the formation of Cd-Ag surface alloys on Ag surfaces
spellingShingle DFT study of the formation of Cd-Ag surface alloys on Ag surfaces
Ambrusi, Rubén Eduardo
Adsorption Energies
Cadmium
Density Functional Calculations
Silver
Surface Alloy
Underpotential Deposition
title_short DFT study of the formation of Cd-Ag surface alloys on Ag surfaces
title_full DFT study of the formation of Cd-Ag surface alloys on Ag surfaces
title_fullStr DFT study of the formation of Cd-Ag surface alloys on Ag surfaces
title_full_unstemmed DFT study of the formation of Cd-Ag surface alloys on Ag surfaces
title_sort DFT study of the formation of Cd-Ag surface alloys on Ag surfaces
dc.creator.none.fl_str_mv Ambrusi, Rubén Eduardo
Garcia, Silvana Graciela
Pronsato, Maria Estela
author Ambrusi, Rubén Eduardo
author_facet Ambrusi, Rubén Eduardo
Garcia, Silvana Graciela
Pronsato, Maria Estela
author_role author
author2 Garcia, Silvana Graciela
Pronsato, Maria Estela
author2_role author
author
dc.subject.none.fl_str_mv Adsorption Energies
Cadmium
Density Functional Calculations
Silver
Surface Alloy
Underpotential Deposition
topic Adsorption Energies
Cadmium
Density Functional Calculations
Silver
Surface Alloy
Underpotential Deposition
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv We investigate the feasibility of forming a surface alloy between Ag and Cd on Ag surfaces, employing Density Functional Theory calculations. Six layers slabs are used to model surface alloy systems. Adsorption energies for Cd atoms and a monolayer on Ag(1 1 1) and Ag(1 0 0) surfaces are calculated, and compared with surface alloy formation energies, verifying the energetic preference of Ag and Cd to stay in alloyed form on the surface, as found in different electrochemical experiences for this system. This means that there is an electronic effect which favors this type of phenomenon. An analysis of the charge densities and projected densities of states for the different structures proposed is also performed.
Fil: Ambrusi, Rubén Eduardo. 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: Garcia, Silvana Graciela. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Ingeniería Química; Argentina. Universidad Nacional del Sur. Departamento de Ingeniería Química. Instituto de Ingeniería Electroquímica y Corrosión; Argentina
Fil: Pronsato, Maria Estela. 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
description We investigate the feasibility of forming a surface alloy between Ag and Cd on Ag surfaces, employing Density Functional Theory calculations. Six layers slabs are used to model surface alloy systems. Adsorption energies for Cd atoms and a monolayer on Ag(1 1 1) and Ag(1 0 0) surfaces are calculated, and compared with surface alloy formation energies, verifying the energetic preference of Ag and Cd to stay in alloyed form on the surface, as found in different electrochemical experiences for this system. This means that there is an electronic effect which favors this type of phenomenon. An analysis of the charge densities and projected densities of states for the different structures proposed is also performed.
publishDate 2016
dc.date.none.fl_str_mv 2016-06
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/11336/62309
Ambrusi, Rubén Eduardo; Garcia, Silvana Graciela; Pronsato, Maria Estela; DFT study of the formation of Cd-Ag surface alloys on Ag surfaces; Elsevier Science; Computacional Materials Science; 118; 6-2016; 316-324
0927-0256
CONICET Digital
CONICET
url http://hdl.handle.net/11336/62309
identifier_str_mv Ambrusi, Rubén Eduardo; Garcia, Silvana Graciela; Pronsato, Maria Estela; DFT study of the formation of Cd-Ag surface alloys on Ag surfaces; Elsevier Science; Computacional Materials Science; 118; 6-2016; 316-324
0927-0256
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.commatsci.2016.03.025
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0927025616301239
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
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier 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 13.22299

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