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- Document type:
- Journal Article
- Author(s):
- Kozlov, S. M.; Yudanov, I. V.; Aleksandrov, H. A.; Rosch, N.
- Title:
- Theoretical study of carbon species on Pd(111): competition between migration of C atoms to the subsurface interlayer and formation of C-n clusters on the surface
- 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 C-n (
- Congress title:
- ISI Document Delivery No.: 522DR Times Cited: 13 Cited Reference Count: 52 Kozlov, Sergey M. Yudanov, Ilya V. Aleksandrov, Hristiyan A. Roesch, Notker TU Munchen; Deutsche Forschungsgemeinschaft, Fonds der Chemischen Industrie (Germany); Siberian Branch of the Russian Academy of Sciences [26]; National Center of Advanced Materials UNION; Bulgarian National Science Fund [VUH-17/05] SMK gratefully acknowledges funding of his research stay at TU Munchen. This work was supported by Deutsche Fors... »
- Journal title:
- Physical Chemistry Chemical Physics
- Year:
- 2009
- Journal volume:
- 11
- Journal issue:
- 46
- Pages contribution:
- 10955-10963
- Fulltext / DOI:
- doi:10.1039/b916855a
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