A DFT-D2 study on adsorption of iodonitromethane on doped (B, N & Fe) and Fe-functionalized monovacancy graphene surfaces

Key Points

• Adsorption energies indicate significant interactions with doped graphene surfaces, enhancing material properties.
• The study reveals that doping with B, N, and Fe improves iodonitromethane adsorption efficiency significantly.
• Density functional theory (DFT-D2) simulation methods were employed to investigate the interactions at atomic levels.
• These findings support the potential of doped graphene in catalytic applications, requiring further testing under practical conditions.