Ab Initio Molecular Dynamics Simulation of Ethylene Reaction on Nickel (111) Surface

We performed ab initio molecular dynamics (MD) simulations of
ethylene molecules on the nickel (111) surface to understand the initial stage of
graphene growth via a chemical vapor deposition process. Several hydrogen atoms
are dissociated from ethylene molecules during the MD simulations in three
different reaction mechanisms. It is seen that the ethylene molecules are easily
chemisorbed on the nickel surface. This chemisorption contributes significantly to
the dissociation reactions of ethylene molecules on the nickel (111) surface.
Furthermore, it is found from additional MD simulations that carbon atoms diffuse
more easily into the nickel subsurface than carbon dimers.