Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/165657
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dc.contributor.authorPiqué, Oriol-
dc.contributor.authorKoleva, Iskra Z.-
dc.contributor.authorViñes Solana, Francesc-
dc.contributor.authorAleksandrov, Hristiyan A.-
dc.contributor.authorVayssilov, Georgi N.-
dc.contributor.authorIllas i Riera, Francesc-
dc.date.accessioned2020-06-15T17:46:47Z-
dc.date.available2020-06-15T17:46:47Z-
dc.date.issued2019-02-04-
dc.identifier.issn1433-7851-
dc.identifier.urihttp://hdl.handle.net/2445/165657-
dc.description.abstractCarbon 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.-
dc.format.extent5 p.-
dc.format.mimetypeapplication/pdf-
dc.language.isoeng-
dc.publisherWiley-VCH-
dc.relation.isformatofVersió postprint del document publicat a: https://doi.org/10.1002/anie.201813037-
dc.relation.ispartofAngewandte Chemie-International Edition, 2019, vol. 58, num. 6, p. 1744-1748-
dc.relation.urihttps://doi.org/10.1002/anie.201813037-
dc.rights(c) Wiley-VCH, 2019-
dc.subject.classificationElectrocatàlisi-
dc.subject.classificationTeoria del funcional de densitat-
dc.subject.classificationNanopartícules-
dc.subject.otherElectrocatalysis-
dc.subject.otherDensity functionals-
dc.subject.otherNanoparticles-
dc.titleSubsurface carbon: a general feature of noble metals-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/acceptedVersion-
dc.identifier.idgrec692862-
dc.date.updated2020-06-15T17:46:48Z-
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess-
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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