Theoretical insights into hydrogenation of CO2 to formic acid over a single Co atom incorporated nitrogen-doped graphene: A DFT study

The catalytic hydrogenation of CO2 molecule over a single Co atom incorporated nitrogen-doped graphene is investigated using dispersion-corrected density functional theory calculations. It is found that a Co adatom can be effectively stabilized over a mono- or di-vacancy defective nitrogen-doped graphene due to strong hybridization between the Co-3d and N-2p states near the Fermi level. The high energy barrier for the diffusion of Co atom...