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Title: Subsurface carbon: a general feature of noble metals
Author: Piqué, Oriol
Koleva, Iskra Z.
Viñes Solana, Francesc
Aleksandrov, Hristiyan A.
Vayssilov, Georgi N.
Illas i Riera, Francesc
Keywords: Electrocatàlisi
Teoria del funcional de densitat
Density functionals
Issue Date: 4-Feb-2019
Publisher: Wiley-VCH
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.
Note: Versió postprint del document publicat a:
It is part of: Angewandte Chemie-International Edition, 2019, vol. 58, num. 6, p. 1744-1748
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ISSN: 1433-7851
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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