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http://hdl.handle.net/2445/165657
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DC Field | Value | Language |
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dc.contributor.author | Piqué, Oriol | - |
dc.contributor.author | Koleva, Iskra Z. | - |
dc.contributor.author | Viñes Solana, Francesc | - |
dc.contributor.author | Aleksandrov, Hristiyan A. | - |
dc.contributor.author | Vayssilov, Georgi N. | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.date.accessioned | 2020-06-15T17:46:47Z | - |
dc.date.available | 2020-06-15T17:46:47Z | - |
dc.date.issued | 2019-02-04 | - |
dc.identifier.issn | 1433-7851 | - |
dc.identifier.uri | http://hdl.handle.net/2445/165657 | - |
dc.description.abstract | 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. | - |
dc.format.extent | 5 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Wiley-VCH | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1002/anie.201813037 | - |
dc.relation.ispartof | Angewandte Chemie-International Edition, 2019, vol. 58, num. 6, p. 1744-1748 | - |
dc.relation.uri | https://doi.org/10.1002/anie.201813037 | - |
dc.rights | (c) Wiley-VCH, 2019 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Electrocatàlisi | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.classification | Nanopartícules | - |
dc.subject.other | Electrocatalysis | - |
dc.subject.other | Density functionals | - |
dc.subject.other | Nanoparticles | - |
dc.title | Subsurface carbon: a general feature of noble metals | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 692862 | - |
dc.date.updated | 2020-06-15T17:46:48Z | - |
dc.relation.projectID | info:eu-repo/grantAgreement/EC/H2020/692146/EU//Materials Networking | - |
dc.relation.projectID | info:eu-repo/grantAgreement/EC/H2020/676580/EU//NoMaD | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
dc.identifier.pmid | 30525271 | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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692862.pdf | 2.77 MB | Adobe PDF | View/Open |
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