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Dokumenttyp:
Journal Article 
Autor(en):
Moskaleva, L. V.; Aleksandrov, H. A.; Basaran, D.; Zhao, Z. J.; Rosch, N. 
Titel:
Ethylidyne Formation from Ethylene over Pd(111): Alternative Routes from a Density Functional Study 
Abstract:
Recently we presented a computational study on the conversion of ethylene to ethylidyne over Pd(111) via a plausible three-step mechanism, ethylene -> vinyl -> ethylidene -> ethylidyne. Here, using essentially the same periodic slab model density functional approach, we investigate two further possible routes, ethylene vinyl -> vinylidene -> ethylidyne and ethylene -> ethyl -> ethylidene -> ethylidyne. We systematically compared three coverages of the adsorbate, 1/3, 1/4, and 1/9. We show that t...    »
 
Kongresstitel:
ISI Document Delivery No.: 484BH Times Cited: 11 Cited Reference Count: 35 Moskaleva, Lyudmila V. Aleksandrov, Hristiyan A. Basaran, Duygu Zhao, Zhi-Jian Roesch, Notker Moskaleva, Lyudmila/D-1889-2012 Deutsche Forschungsgemeinsehaft; Fonds der Chemischen Industrie (Germany); National Center of Advanced Materials UNION; Bulgarian National Science Fund [VUH-17/05] This work was supported by Deutsche Forschungsgemeinsehaft and Fonds der Chemischen Industrie (Germany). H.A.A. is grateful for supp...    »
 
Zeitschriftentitel:
Journal of Physical Chemistry C 
Jahr:
2009 
Band / Volume:
113 
Heft / Issue:
34 
Seitenangaben Beitrag:
15373-15379