Subsurface carbon: a general feature of noble metals

Carbon moieties on late transition metals are regarded as poisoning agents in heterogeneous catalysis. Recent studies show the promoting catalytic role of subsurface C atoms in Pd surfaces and their existence in Ni and Pt surfaces. Here energetic and kinetic evidence obtained by accurate simulations...

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Autores: Piqué, Oriol, Koleva, Iskra Z., Viñes Solana, Francesc, Aleksandrov, Hristiyan A., Vayssilov, Georgi N., Illas i Riera, Francesc
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2019
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/165657
Acceso en línea:https://hdl.handle.net/2445/165657
Access Level:acceso abierto
Palabra clave:Electrocatàlisi
Teoria del funcional de densitat
Nanopartícules
Electrocatalysis
Density functionals
Nanoparticles
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spelling Subsurface carbon: a general feature of noble metalsPiqué, OriolKoleva, Iskra Z.Viñes Solana, FrancescAleksandrov, Hristiyan A.Vayssilov, Georgi N.Illas i Riera, FrancescElectrocatàlisiTeoria del funcional de densitatNanopartículesElectrocatalysisDensity functionalsNanoparticlesCarbon moieties on late transition metals are regarded as poisoning agents in heterogeneous catalysis. Recent studies show the promoting catalytic role of subsurface C atoms in Pd surfaces and their existence in Ni and Pt surfaces. Here energetic and kinetic evidence obtained by accurate simulations on surface and nanoparticle models shows that such subsurface C species are a general issue to consider even in coinage noble-metal systems. Subsurface C is the most stable situation in densely packed (111) surfaces of Cu and Ag, with sinking barriers low enough to be overcome at catalytic working temperatures. Low-coordinated sites at nanoparticle edges and corners further stabilize them, even in Au, with negligible subsurface sinking barriers. The malleability of low-coordinated sites is key in the subsurface C accommodation. The incorporation of C species decreases the electron density of the surrounding metal atoms, thus affecting their chemical and catalytic activity.Wiley-VCH2020202020192020info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion5 p.application/pdfapplication/pdfhttps://hdl.handle.net/2445/165657Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésVersió postprint del document publicat a: https://doi.org/10.1002/anie.201813037Angewandte Chemie-International Edition, 2019, vol. 58, num. 6, p. 1744-1748https://doi.org/10.1002/anie.201813037info:eu-repo/grantAgreement/EC/H2020/692146info:eu-repo/grantAgreement/EC/H2020/676580(c) Wiley-VCH, 2019info:eu-repo/semantics/openAccessoai:recercat.cat:2445/1656572026-05-29T05:05:01Z
dc.title.none.fl_str_mv Subsurface carbon: a general feature of noble metals
title Subsurface carbon: a general feature of noble metals
spellingShingle Subsurface carbon: a general feature of noble metals
Piqué, Oriol
Electrocatàlisi
Teoria del funcional de densitat
Nanopartícules
Electrocatalysis
Density functionals
Nanoparticles
title_short Subsurface carbon: a general feature of noble metals
title_full Subsurface carbon: a general feature of noble metals
title_fullStr Subsurface carbon: a general feature of noble metals
title_full_unstemmed Subsurface carbon: a general feature of noble metals
title_sort Subsurface carbon: a general feature of noble metals
dc.creator.none.fl_str_mv Piqué, Oriol
Koleva, Iskra Z.
Viñes Solana, Francesc
Aleksandrov, Hristiyan A.
Vayssilov, Georgi N.
Illas i Riera, Francesc
author Piqué, Oriol
author_facet Piqué, Oriol
Koleva, Iskra Z.
Viñes Solana, Francesc
Aleksandrov, Hristiyan A.
Vayssilov, Georgi N.
Illas i Riera, Francesc
author_role author
author2 Koleva, Iskra Z.
Viñes Solana, Francesc
Aleksandrov, Hristiyan A.
Vayssilov, Georgi N.
Illas i Riera, Francesc
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Electrocatàlisi
Teoria del funcional de densitat
Nanopartícules
Electrocatalysis
Density functionals
Nanoparticles
topic Electrocatàlisi
Teoria del funcional de densitat
Nanopartícules
Electrocatalysis
Density functionals
Nanoparticles
description Carbon moieties on late transition metals are regarded as poisoning agents in heterogeneous catalysis. Recent studies show the promoting catalytic role of subsurface C atoms in Pd surfaces and their existence in Ni and Pt surfaces. Here energetic and kinetic evidence obtained by accurate simulations on surface and nanoparticle models shows that such subsurface C species are a general issue to consider even in coinage noble-metal systems. Subsurface C is the most stable situation in densely packed (111) surfaces of Cu and Ag, with sinking barriers low enough to be overcome at catalytic working temperatures. Low-coordinated sites at nanoparticle edges and corners further stabilize them, even in Au, with negligible subsurface sinking barriers. The malleability of low-coordinated sites is key in the subsurface C accommodation. The incorporation of C species decreases the electron density of the surrounding metal atoms, thus affecting their chemical and catalytic activity.
publishDate 2019
dc.date.none.fl_str_mv 2019
2020
2020
2020
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/165657
url https://hdl.handle.net/2445/165657
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1002/anie.201813037
Angewandte Chemie-International Edition, 2019, vol. 58, num. 6, p. 1744-1748
https://doi.org/10.1002/anie.201813037
info:eu-repo/grantAgreement/EC/H2020/692146
info:eu-repo/grantAgreement/EC/H2020/676580
dc.rights.none.fl_str_mv (c) Wiley-VCH, 2019
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) Wiley-VCH, 2019
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 5 p.
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Wiley-VCH
publisher.none.fl_str_mv Wiley-VCH
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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