Ethylene Dissociation On Bimetallic Surface

Through Density Functional Theory(DFT)and high-energy resolution x-ray photoelectron spectroscopy experiments,we study the decomposition processes and reaction path of ethylene molecules on surface Ni3Al(111),which is the early stage of graphene growth.We first calculated stable configurations of every possible intermediate products of ethylene decomposition leading to carbon species on the surface.With these stable configurations,we calculate all reactions,including hydrogenation,dehydrogenation,isomerization,carbon cleavage and their respective inverse reactions,which may occur during decomposition.This quantitative analysis helps in identifying the most probable reaction pathways.Temperature dependent C 1s core level photoelectron spectroscopy measurements and core level shift calculations for all the different species investigated allow us to identify the actual intermediate in various temperature during decomposition,making the path reliable.Combined analysis of this kind let us understand the atomic mechanism of ethylene decomposition on the surface,which is also helpful to sweep the mist of the mechanism of graphene growth on bimetallic surface.