Theoretical study of carbon species on Pd(111): competition between migration of C atoms to the subsurface interlayer and formation of Cnclusters on the surface

文献情報

出版日 2009-10-14

DOI 10.1039/B916855A

インパクトファクター 3.676

著者

Ilya V. Yudanov, Notker Rösch

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要旨

Subsurface carbon species of Pd catalysts recently attracted considerable attention because they affect the selectivity of hydrogenation reactions. We calculated the migration of C atoms from the Pd(111) surface to interstitial subsurface sites to be energetically favorable. Yet, thermodynamically more stable is a graphene-like phase on the Pd surface. Applying a density functional method on periodic models, we explored the formation of Cn (n = 2–4) clusters on Pd(111). At low coverage, carbon monomers on the surface and at octahedral subsurface sites were calculated to be more stable than dimer species, C2, on the surface. However, at a C coverage of about half a monolayer, the formation of C2 and C3 species, precursors of a graphene phase, becomes competitive with migration of C monomers to octahedral subsurface sites. While discussing these findings, we also addressed the problem of C1 formation on Pd catalysts from simple organics.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Theoretical study of carbon species on Pd(111): competition between migration of C atoms to the subsurface interlayer and formation of Cnclusters on the surface

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