Abstract
First principle based density functional theory was used to calculate the complete step-by-step decomposition network of ethylene (C2H4) over Pt(100) as a model for understanding the carbon deposition of olefin hydrocarbon over transition metal surface. We discussed the structural and energetic properties of all the CH and CC bond cleavage reactions in order to fully understand the formation pathway of carbon monomer. It is easier for CH bond cleavage reactions to take place, as the activation barrier of these reactions is relatively lower than that of CC bond cleavage as a whole. However, vinyl (CH2CH) is likely to be the precursor of CC bond scission, as the activation barrier of CC bond cleavage reaction of CH2CH is much lower than that of CH2CH dehydrogenation and the reaction is exothermic by 0.15eV. CC was another form of depositional carbon on Pt(100), as it is easy to form but difficult to decompose. Finally we proposed six possible routes of carbon monomer formation.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call