Nanocarbon-based frustrated Lewis pair (FLP) bifunctional catalysts, on account of their unquenched electron transfer property, are becoming increasingly attractive as catalysts for the CO₂ reduction reaction via the dissociative chemisorption of H₂. In the present study, we propose a nanocarbon-based FLP catalyst. The pair comprises nitrogen doped/phosphorus doped graphene as Lewis bases and M(C₆F₅)₃ (M = B, Al, Ga, and In) as Lewis acids. The computational investigation reveals that the carbon atoms adjacent to the doped N and P atoms are the active sites towards the dissociative chemisorption of hydrogen molecule. The analyses of the Bader charges and difference charge densities validate the dissociative chemisorption of H₂ molecule and the fact that a significant electron redistribution promotes the polarization of the hydrogen molecule. Density of states confirms the hybridization between the p-states of the nitrogen/phosphorus atom and the s-state of hydrogen atom in all FLPs. The dissociative chemisorption of hydrogen is noted in all FLP complexes, thereby facilitating a low barrier reaction path for CO₂ reduction. Between P-doped and N-doped FLPs, N-doped FLP catalysts prove to be a more promising counterpart with considerably low activation barriers, ranging between 0.01 and 0.11 eV, towards CO₂ reduction. Thus, the present study demonstrates the great potential of doped carbon-based FLPs as novel nanostructure catalysts for CO₂ reduction via the direct utilization of molecular hydrogen.