Understanding the structure and reactivity of NiCu nanoparticles: An atomistic model

Autores
Quaino, Paola Monica; Belletti, Gustavo Daniel; Shermukhamedov, S. A.; Glukhov, D. V.; Santos, Elizabeth del Carmen; Schmickler, Wolfgang; Nazmutdinov, Renat
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The structure of bimetallic NiCu nanoparticles (NP) is investigated as a function of their composition and size by means of Lattice MonteCarlo (LMC) and molecular dynamics (MD) simulations. According to our results, copper segregation takes place at any composition of the particles. We found that this feature is not size-dependent. In contrast, nickel segregation depends on the NP size. When the size increases, Ni atoms tend to remain in the vicinity of the surface and deeper. For smaller NPs, Ni atoms are located at the surface as well. Our results also showed that most of the metal atoms segregated at the surface area were found to decorate edges and/or form islands. Our findings agree qualitatively with the experimental data found in the literature. In addition, we comment on the reactivity of these nanoparticles.
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Belletti, Gustavo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina
Fil: Shermukhamedov, S. A.. Kazan National Research Technological University; Rusia
Fil: Glukhov, D. V.. Kazan National Research Technological University; Rusia
Fil: Santos, Elizabeth del Carmen. 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. Institute of Theoretical Chemistry; Alemania. Universitat Ulm; Alemania
Fil: Schmickler, Wolfgang. Universitat Ulm; Alemania. Institute of Theoretical Chemistry; Alemania
Fil: Nazmutdinov, Renat. Kazan National Research Technological University; Rusia
Materia
NiCu
NANOPARTICLES
BIMETALLIC
MOLECULAR DYNAMICS
LATTICE MONTECARLO
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/37322
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Understanding the structure and reactivity of NiCu nanoparticles: An atomistic modelQuaino, Paola MonicaBelletti, Gustavo DanielShermukhamedov, S. A.Glukhov, D. V.Santos, Elizabeth del CarmenSchmickler, WolfgangNazmutdinov, RenatNiCuNANOPARTICLESBIMETALLICMOLECULAR DYNAMICSLATTICE MONTECARLOhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The structure of bimetallic NiCu nanoparticles (NP) is investigated as a function of their composition and size by means of Lattice MonteCarlo (LMC) and molecular dynamics (MD) simulations. According to our results, copper segregation takes place at any composition of the particles. We found that this feature is not size-dependent. In contrast, nickel segregation depends on the NP size. When the size increases, Ni atoms tend to remain in the vicinity of the surface and deeper. For smaller NPs, Ni atoms are located at the surface as well. Our results also showed that most of the metal atoms segregated at the surface area were found to decorate edges and/or form islands. Our findings agree qualitatively with the experimental data found in the literature. In addition, we comment on the reactivity of these nanoparticles.Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Belletti, Gustavo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; ArgentinaFil: Shermukhamedov, S. A.. Kazan National Research Technological University; RusiaFil: Glukhov, D. V.. Kazan National Research Technological University; RusiaFil: Santos, Elizabeth del Carmen. 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. Institute of Theoretical Chemistry; Alemania. Universitat Ulm; AlemaniaFil: Schmickler, Wolfgang. Universitat Ulm; Alemania. Institute of Theoretical Chemistry; AlemaniaFil: Nazmutdinov, Renat. Kazan National Research Technological University; RusiaRoyal Society of Chemistry2017-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/37322Quaino, Paola Monica; Belletti, Gustavo Daniel; Shermukhamedov, S. A.; Glukhov, D. V.; Santos, Elizabeth del Carmen; et al.; Understanding the structure and reactivity of NiCu nanoparticles: An atomistic model; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 19; 39; 9-2017; 26812-268201463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C7CP04641Cinfo:eu-repo/semantics/altIdentifier/doi/10.1039/C7CP04641Cinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:31:20Zoai:ri.conicet.gov.ar:11336/37322instacron: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 11:31:20.69CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Understanding the structure and reactivity of NiCu nanoparticles: An atomistic model
title Understanding the structure and reactivity of NiCu nanoparticles: An atomistic model
spellingShingle Understanding the structure and reactivity of NiCu nanoparticles: An atomistic model
Quaino, Paola Monica
NiCu
NANOPARTICLES
BIMETALLIC
MOLECULAR DYNAMICS
LATTICE MONTECARLO
title_short Understanding the structure and reactivity of NiCu nanoparticles: An atomistic model
title_full Understanding the structure and reactivity of NiCu nanoparticles: An atomistic model
title_fullStr Understanding the structure and reactivity of NiCu nanoparticles: An atomistic model
title_full_unstemmed Understanding the structure and reactivity of NiCu nanoparticles: An atomistic model
title_sort Understanding the structure and reactivity of NiCu nanoparticles: An atomistic model
dc.creator.none.fl_str_mv Quaino, Paola Monica
Belletti, Gustavo Daniel
Shermukhamedov, S. A.
Glukhov, D. V.
Santos, Elizabeth del Carmen
Schmickler, Wolfgang
Nazmutdinov, Renat
author Quaino, Paola Monica
author_facet Quaino, Paola Monica
Belletti, Gustavo Daniel
Shermukhamedov, S. A.
Glukhov, D. V.
Santos, Elizabeth del Carmen
Schmickler, Wolfgang
Nazmutdinov, Renat
author_role author
author2 Belletti, Gustavo Daniel
Shermukhamedov, S. A.
Glukhov, D. V.
Santos, Elizabeth del Carmen
Schmickler, Wolfgang
Nazmutdinov, Renat
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv NiCu
NANOPARTICLES
BIMETALLIC
MOLECULAR DYNAMICS
LATTICE MONTECARLO
topic NiCu
NANOPARTICLES
BIMETALLIC
MOLECULAR DYNAMICS
LATTICE MONTECARLO
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 structure of bimetallic NiCu nanoparticles (NP) is investigated as a function of their composition and size by means of Lattice MonteCarlo (LMC) and molecular dynamics (MD) simulations. According to our results, copper segregation takes place at any composition of the particles. We found that this feature is not size-dependent. In contrast, nickel segregation depends on the NP size. When the size increases, Ni atoms tend to remain in the vicinity of the surface and deeper. For smaller NPs, Ni atoms are located at the surface as well. Our results also showed that most of the metal atoms segregated at the surface area were found to decorate edges and/or form islands. Our findings agree qualitatively with the experimental data found in the literature. In addition, we comment on the reactivity of these nanoparticles.
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Belletti, Gustavo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina
Fil: Shermukhamedov, S. A.. Kazan National Research Technological University; Rusia
Fil: Glukhov, D. V.. Kazan National Research Technological University; Rusia
Fil: Santos, Elizabeth del Carmen. 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. Institute of Theoretical Chemistry; Alemania. Universitat Ulm; Alemania
Fil: Schmickler, Wolfgang. Universitat Ulm; Alemania. Institute of Theoretical Chemistry; Alemania
Fil: Nazmutdinov, Renat. Kazan National Research Technological University; Rusia
description The structure of bimetallic NiCu nanoparticles (NP) is investigated as a function of their composition and size by means of Lattice MonteCarlo (LMC) and molecular dynamics (MD) simulations. According to our results, copper segregation takes place at any composition of the particles. We found that this feature is not size-dependent. In contrast, nickel segregation depends on the NP size. When the size increases, Ni atoms tend to remain in the vicinity of the surface and deeper. For smaller NPs, Ni atoms are located at the surface as well. Our results also showed that most of the metal atoms segregated at the surface area were found to decorate edges and/or form islands. Our findings agree qualitatively with the experimental data found in the literature. In addition, we comment on the reactivity of these nanoparticles.
publishDate 2017
dc.date.none.fl_str_mv 2017-09
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/11336/37322
Quaino, Paola Monica; Belletti, Gustavo Daniel; Shermukhamedov, S. A.; Glukhov, D. V.; Santos, Elizabeth del Carmen; et al.; Understanding the structure and reactivity of NiCu nanoparticles: An atomistic model; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 19; 39; 9-2017; 26812-26820
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/37322
identifier_str_mv Quaino, Paola Monica; Belletti, Gustavo Daniel; Shermukhamedov, S. A.; Glukhov, D. V.; Santos, Elizabeth del Carmen; et al.; Understanding the structure and reactivity of NiCu nanoparticles: An atomistic model; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 19; 39; 9-2017; 26812-26820
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/url/http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C7CP04641C
info:eu-repo/semantics/altIdentifier/doi/10.1039/C7CP04641C
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc/2.5/ar/
dc.format.none.fl_str_mv 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
_version_ 1846781916540305408
score 12.982451

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