A density functional theory study on ethylene decomposition to carbon monomer on Cu(410) surface

Abstract

First-principles density functional theory (DFT) study has been conducted to investigate the probable reaction pathways of carbon formation from ethylene decomposition on Cu(410) surface. The geometric structures and energy information of all the species and relevant CH and CC bond scission reactions have been computed. The results indicate that the proceeding of the CH bond scission reactions is more favorable than CC bond scission reactions. With the aid of the computed results, we find two possible pathways of ethylene decomposition. Ethylene experiences complete dehydrogenation, no carbon monomer will be generated and CC is the final product. The CC species are easy to form but difficult to decompose, which indicates that CC may be another form of carbon deposition. The research may help us make further understanding on the mechanism of carbon formation and be helpful to design of Cu-based catalyst.