Ab Initio Study of the Interaction of a Graphene Surface Decorated with a Metal-Doped C with Carbon Monoxide, Carbon Dioxide, Methane, and Ozone.

Using DFT simulations, we studied the interaction of a semifullerene C and a defected graphene layer. We obtained the C chemisorbs on the surface. We also found the adsorbed C chemisorbs, Li, Ti, or Pt, on its concave part.