CO2 Adsorption over 3d Transition-Metal Nanoclusters Supported on Pyridinic N3-Doped Graphene: A DFT Investigation

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CO₂ adsorption on bare 3d transition-metal nanoclusters and 3d transition-metal nanoclusters supported on pyridinic N₃-doped graphene (PNG) was investigated by employing the density functional theory. First, the interaction of Co₁₃ and Cu₁₃ with PNG was analyzed by spin densities, interaction energies, charge transfers, and HUMO-LUMO gaps. According to the interaction energies, the Co₁₃ nanocluster was adsorbed more efficiently than Cu₁₃ on the PNG. The charge transfer indicated that the Co₁₃ nanocluster donated more charges to the PNG nanoflake than the Cu₁₃ nanocluster. The HUMO-LUMO gap calculations showed that the PNG improved the chemical reactivity of both Co₁₃ and Cu₁₃ nanoclusters. When the CO₂ was adsorbed on the bare 3d transition-metal nanoclusters and 3d transition-metal nanoclusters supported on the PNG, it experienced a bond elongation and angle bending in both systems. In addition, the charge transfer from the nanoclusters to the CO₂ molecule was observed. This study proved that Co₁₃/PNG and Cu₁₃/PNG composites are adequate candidates for CO₂ adsorption and activation.