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Title: Towards understanding the role of carbon atoms on transition metal surfaces: implications for catalysis
Author: Martínez, Biel
Piqué, Oriol
Prats Garcia, Hèctor
Viñes Solana, Francesc
Illas i Riera, Francesc
Keywords: Anàlisi funcional
Teoria del funcional de densitat
Mètode de Montecarlo
Metalls de transició
Functional analysis
Density functionals
Monte Carlo method
Transition metals
Issue Date: 13-Feb-2020
Publisher: Elsevier B.V.
Abstract: Carbon moieties, in a low coverage regime being reduced to C adatoms, are a rock-in-the-shoe for hetero- geneously catalyzed processes involving carbon-containing species. Their presence affects the performance of Transition Metal (TM) based industrial catalysts, often resulting in poisoning. Recent studies on the C adatom thermodynamic stability revealed that both surface and subsurface C atoms may coexist, indicating addi- tional poisoning mechanisms, yet also new catalytic promoting mechanisms. The present work provides a systematic study of the potential dynamic relevance of such subsurface C atoms in the most stable (111) surface of all fcc TMs at low C coverages. This relies on evaluating the composition at thermodynamic equilibrium and the time scale of the different involved processes by means of Density Functional Theory (DFT) and kinetic Monte Carlo (kMC) simulations, respectively. These DFT and kMC simulations highlight the relevant role of subsurface C atoms for Ag and Pd, and a fast C mobility for Au and Pt, which might be important factors contributing to poisoning or opening new reactive path mechanisms, especially relevant at high temperature working conditions.
Note: Versió postprint del document publicat a:
It is part of: Applied Surface Science, 2020, vol. 513, p. 145765
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ISSN: 0169-4332
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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