Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach

Bimetallic alloys are actively investigated as promising new materials for catalytic and other energy-related applications. However, the stable arrangements of the two metals in prevailing nanostructured systems, which define their structure and surface reactivity, are seldom addressed. The equilibr...

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Autores: Vega Dominguez, Lorena, Aleksandrov, Hristiyan A., Farris, Riccardo, Bruix, Albert, Viñes Solana, Francesc, Neyman, Konstantin M.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/188421
Acceso en línea:https://hdl.handle.net/2445/188421
Access Level:acceso abierto
Palabra clave:Nanopartícules
Teoria del funcional de densitat
Platí
Nanoparticles
Density functionals
Platinum
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spelling Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approachVega Dominguez, LorenaAleksandrov, Hristiyan A.Farris, RiccardoBruix, AlbertViñes Solana, FrancescNeyman, Konstantin M.NanopartículesTeoria del funcional de densitatPlatíNanoparticlesDensity functionalsPlatinumBimetallic alloys are actively investigated as promising new materials for catalytic and other energy-related applications. However, the stable arrangements of the two metals in prevailing nanostructured systems, which define their structure and surface reactivity, are seldom addressed. The equilibrium chemical orderings of bimetallic nanoparticles are usually different from those in the corresponding bulk phases and hard to control experimentally, which hampers assessment of the relations between composition, structure, and reactivity. Herewith, we study mixtures of platinum an essential metal in catalysis alloyed with coinage metals gold, silver, and copper. These systems are interesting, for instance, for reducing the costly Pt content and designing improved multifunctional catalysts, but the chemical orderings in such mixtures at the nanoscale are still debated. We therefore explore chemical orderings and properties of Pt-containing nanoalloys by means of a topological method based on density functional calculations. We determine the lowest-energy chemical orderings in 1.4 to 4.4 nm large Pt-Au, Pt-Ag and Pt-Cu particles with different contents of metals. Chemical ordering, bonding, and charge distribution in the nanoparticles are analyzed, identifying how peculiar structural motifs relevant for catalysis and sensing applications, such as monometallic skins and surface single-atom sites, emerge. We compare these results with previous data for the corresponding Pd-based particles, identifying trends in chemical ordering, deepening understanding of the behaviour of catalytically relevant bimetallic compositions, and establishing appropriate models for studying the bimetallic nanoalloys.Royal Society of Chemistry2021info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://hdl.handle.net/2445/188421Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésReproducció del document publicat a: https://doi.org/10.1039/D1MA00529DMaterials Advances, 2021, vol. 2, num. 20, p. 6589-6602https://doi.org/10.1039/D1MA00529Dcc-by (c) Vega Dominguez, Lorena et al., 2021https://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1884212026-05-27T06:46:51Z
dc.title.none.fl_str_mv Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach
title Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach
spellingShingle Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach
Vega Dominguez, Lorena
Nanopartícules
Teoria del funcional de densitat
Platí
Nanoparticles
Density functionals
Platinum
title_short Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach
title_full Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach
title_fullStr Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach
title_full_unstemmed Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach
title_sort Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach
dc.creator.none.fl_str_mv Vega Dominguez, Lorena
Aleksandrov, Hristiyan A.
Farris, Riccardo
Bruix, Albert
Viñes Solana, Francesc
Neyman, Konstantin M.
author Vega Dominguez, Lorena
author_facet Vega Dominguez, Lorena
Aleksandrov, Hristiyan A.
Farris, Riccardo
Bruix, Albert
Viñes Solana, Francesc
Neyman, Konstantin M.
author_role author
author2 Aleksandrov, Hristiyan A.
Farris, Riccardo
Bruix, Albert
Viñes Solana, Francesc
Neyman, Konstantin M.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Nanopartícules
Teoria del funcional de densitat
Platí
Nanoparticles
Density functionals
Platinum
topic Nanopartícules
Teoria del funcional de densitat
Platí
Nanoparticles
Density functionals
Platinum
description Bimetallic alloys are actively investigated as promising new materials for catalytic and other energy-related applications. However, the stable arrangements of the two metals in prevailing nanostructured systems, which define their structure and surface reactivity, are seldom addressed. The equilibrium chemical orderings of bimetallic nanoparticles are usually different from those in the corresponding bulk phases and hard to control experimentally, which hampers assessment of the relations between composition, structure, and reactivity. Herewith, we study mixtures of platinum an essential metal in catalysis alloyed with coinage metals gold, silver, and copper. These systems are interesting, for instance, for reducing the costly Pt content and designing improved multifunctional catalysts, but the chemical orderings in such mixtures at the nanoscale are still debated. We therefore explore chemical orderings and properties of Pt-containing nanoalloys by means of a topological method based on density functional calculations. We determine the lowest-energy chemical orderings in 1.4 to 4.4 nm large Pt-Au, Pt-Ag and Pt-Cu particles with different contents of metals. Chemical ordering, bonding, and charge distribution in the nanoparticles are analyzed, identifying how peculiar structural motifs relevant for catalysis and sensing applications, such as monometallic skins and surface single-atom sites, emerge. We compare these results with previous data for the corresponding Pd-based particles, identifying trends in chemical ordering, deepening understanding of the behaviour of catalytically relevant bimetallic compositions, and establishing appropriate models for studying the bimetallic nanoalloys.
publishDate 2021
dc.date.none.fl_str_mv 2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/188421
url https://hdl.handle.net/2445/188421
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.1039/D1MA00529D
Materials Advances, 2021, vol. 2, num. 20, p. 6589-6602
https://doi.org/10.1039/D1MA00529D
dc.rights.none.fl_str_mv cc-by (c) Vega Dominguez, Lorena et al., 2021
https://creativecommons.org/licenses/by/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by (c) Vega Dominguez, Lorena et al., 2021
https://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 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 Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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