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

Abstract

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.