Issue 46, 2009
From the journal:

Physical Chemistry Chemical Physics

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

Sergey M. Kozlov,abc   Ilya V. Yudanov,*b   Hristiyan A. Aleksandrovad  and  Notker Rösch*a  

* Corresponding authors

a Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching, Germany
E-mail: roesch@mytum.de

b Boreskov Institute of Catalysis, 630090 Novosibirsk, Russia
E-mail: ilya@catalysis.nsk.su

c Novosibirsk State University, 630090 Novosibirsk, Russia

d Faculty of Chemistry, University of Sofia, 1126 Sofia, Bulgaria

Abstract

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.

Graphical abstract: 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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Article information

DOI
https://doi.org/10.1039/B916855A
Article type
Paper
Submitted
14 Aug 2009
Accepted
07 Sep 2009
First published
14 Oct 2009

Phys. Chem. Chem. Phys., 2009,11, 10955-10963

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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

S. M. Kozlov, I. V. Yudanov, H. A. Aleksandrov and N. Rösch, Phys. Chem. Chem. Phys., 2009, 11, 10955 DOI: 10.1039/B916855A

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