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 isomerization of a series of species C(2)H(a) (     «

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...     »

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 Forschungsgemeinschaft and Fonds der Chemischen Industrie (Germany). We also thank Leibniz-Rechenzentrum Munchen for a generous allotment of computer time. 11 Amer chemical soc Washington     «

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...     »