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Dokumenttyp:
Journal Article 
Autor(en):
Chen, Z. X.; Aleksandrov, H. A.; Basaran, D.; Rosch, N. 
Titel:
Transformations of Ethylene on the Pd(111) Surface: A Density Functional Study 
Abstract:
The chemistry of ethylene on group VIII metals is important for the petrochemical and polymer industries. Thus far, a complete first-principles-based conversion network of ethylene as a prototypical olefin system on metal surfaces is lacking. In this paper we present a comprehensive view on transformations of ethylene on Pd(111), based on density functional slab model calculations. Specifically, we characterized the thermodynamics and kinetics of C-H and C-C bond scission as well as II isomeriza...    »
 
Kongresstitel:
ISI Document Delivery No.: 663AM Times Cited: 11 Cited Reference Count: 57 Chen, Zhao-Xu Aleksandrov, Hristiyan A. Basaran, Duygu Roesch, Notker Alexander von Humboldt Foundation; Deutsche Forschungsgemeinschaft; Fonds der Chemischen Industrie (Germany) Z.X.C. is grateful to the Alexander von Humboldt Foundation for funding a renewed research stay. H.A.A.. thanks the Bulgarian National Science Fund (National Center of Advanced Materials UNION). This work was supported by Deutsche Forschungsgem...    »
 
Zeitschriftentitel:
Journal of Physical Chemistry C 
Jahr:
2010 
Band / Volume:
114 
Heft / Issue:
41 
Seitenangaben Beitrag:
17683-17692