Ab initio molecular dynamics simulation of dissociation of methane on nickel(1 1 1) surface: Unravelling initial stage of graphene growth via a CVD technique

Dissociation of methane molecules on the nickel(1 1 1) surface is investigated by the ab initio molecular dynamics simulation to discuss the initial stage of graphene growth via a chemical vapor deposition (CVD) technique. Methane molecules are dissociated into isolated carbon and hydrogen atoms via CH3 and CH fragments with chemisorbing the nickel surface. Dissociated carbon atoms are then buried into the subsurface space between first and second nickel layers via diffusion through hollow sites in the nickel layers. Our result supports carbon diffusion into the nickel subsurface, which may indicate precipitation growth of the graphene on the nickel surface.