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

Kozlov, S. M.; Yudanov, I. V.; Aleksandrov, H. A.; Rosch, N.

doi:10.1039/b916855a

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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
Document type:: Journal Article
Author(s):: Kozlov, S. M.; Yudanov, I. V.; Aleksandrov, H. A.; Rosch, N.
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 Forschungsgemeinschaft, Fonds der Chemischen Industrie (Germany), and the Siberian Branch of the Russian Academy of Sciences (Integration Project no. 26). HAA is grateful for support by the National Center of Advanced Materials UNION and the Bulgarian National Science Fund (contract VUH-17/05). 13 Royal soc chemistry Cambridge «
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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