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Using DFT simulations, we studied the interaction of a semifullerene C30 and a defected graphene layer. We obtained the C30 chemisorbs on the surface. We also found the adsorbed C30 chemisorbs, Li, Ti, or Pt, on its concave part. Thus, the resulting system (C30-graphene) is a graphene layer decorated with a metal-doped C30. The adsorption of the molecules depends on the shape of the base of the semifullerene and the dopant metal. The CO molecule adsorbed without dissociation in all cases. When the bottom is a pentagon, the adsorption occurs only with Ti as the dopant. It also adsorbs for a hexagon as the bottom with Pt as the dopant. The carbon dioxide molecule adsorbs in the two cases of base shape but only when lithium is the dopant. The adsorption occurs without dissociation. The ozone molecule adsorbs on both surfaces. When Ti or Pt are dopants, we found that the O3 molecule always dissociates into an oxygen molecule and an oxygen atom. When Li is the dopant, the O3 molecule adsorbs without dissociation. Methane did not adsorb in any case. Calculating the recovery time at 300 K, we found that the system may be a sensor in several instances.

Ab Initio Study of the Interaction of a Graphene Surface Decorated with a Metal-Doped C30 with Carbon Monoxide, Carbon Dioxide, Methane, and Ozone