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701666.pdf (2.1 MB)

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2020-02-13

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cc-by-nc-nd (c) Elsevier B.V., 2020
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/165710

Towards understanding the role of carbon atoms on transition metal surfaces: implications for catalysis

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Recurs relacionat

https://doi.org/10.1016/j.apsusc.2020.145765

Resum

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.

Matèries

Anàlisi funcional, Teoria del funcional de densitat, Mètode de Montecarlo, Metalls de transició, Catàlisi

Matèries (anglès)

Functional analysis, Density functionals, Monte Carlo method, Transition metals, Catalysis

Citació

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Articles publicats en revistes (Ciència dels Materials i Química Física)

Citació

MARTÍNEZ, Biel, et al. Towards understanding the role of carbon atoms on transition metal surfaces: implications for catalysis. Applied Surface Science. 2020. Vol. 513, num. 145765. ISSN 0169-4332. [consulted: 3 of August of 2026]. Available at: https://hdl.handle.net/2445/165710

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