Piqué, OriolKoleva, Iskra Z.Viñes Solana, FrancescAleksandrov, Hristiyan A.Vayssilov, Georgi N.Illas i Riera, Francesc2020-06-152020-06-152019-02-041433-7851https://hdl.handle.net/2445/165657Carbon 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.5 p.application/pdfeng(c) Wiley-VCH, 2019ElectrocatàlisiTeoria del funcional de densitatNanopartículesElectrocatalysisDensity functionalsNanoparticlesinfo:eu-repo/semantics/article6928622020-06-15info:eu-repo/semantics/openAccess30525271