Theoretical Study of Carbon Species on Pd(111): Competition Between Migration of C Atoms to the Subsurface Interlayer and Formation of Cn Clusters on the Surface Full article
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PCCP: Physical Chemistry Chemical Physics
ISSN: 1463-9076 , E-ISSN: 1463-9084 |
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| Output data | Year: 2009, Volume: 11, Number: 46, Pages: 10955-10963 Pages count : 9 DOI: 10.1039/b916855a | ||||||||
| Tags | METHANOL DECOMPOSITION; Pd NANOPARTICLES; SELECTIVE HYDROGENATION; ADSORPTION PROPERTIES; METAL NANOPARTICLES; CATALYSTS; ETHYLENE; DEHYDROGENATION; ETHYLIDYNE; 1ST-PRINCIPLES | ||||||||
| Authors |
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| Affiliations |
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Funding (4)
| 1 | Siberian Branch of the Russian Academy of Sciences | 26 |
| 2 | German Research Foundation | |
| 3 | Verband der Chemischen Industrie | |
| 4 | Bulgarian Science Fund | VUH-17/05 |
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.
Cite:
Kozlov S.M.
, Yudanov I.V.
, Aleksandrov H.A.
, Rösch N.
Theoretical Study of Carbon Species on Pd(111): Competition Between Migration of C Atoms to the Subsurface Interlayer and Formation of Cn Clusters on the Surface
PCCP: Physical Chemistry Chemical Physics. 2009. V.11. N46. P.10955-10963. DOI: 10.1039/b916855a WOS Scopus РИНЦ ANCAN OpenAlex
Theoretical Study of Carbon Species on Pd(111): Competition Between Migration of C Atoms to the Subsurface Interlayer and Formation of Cn Clusters on the Surface
PCCP: Physical Chemistry Chemical Physics. 2009. V.11. N46. P.10955-10963. DOI: 10.1039/b916855a WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | Aug 14, 2009 |
| Accepted: | Sep 7, 2009 |
| Published online: | Oct 14, 2009 |
Identifiers:
| Web of science: | WOS:000271978500020 |
| Scopus: | 2-s2.0-70450237681 |
| Elibrary: | 15300452 |
| Chemical Abstracts: | 2009:1434520 |
| Chemical Abstracts (print): | 152:154599 |
| OpenAlex: | W2020597006 |