Decreased spin-resolved anti-bonding states filling to accelerate CHO conversion into CH2O in transitional metal-doped Mo2C monolayers during CO2 reduction

The decreased ICOHP will enhance the interaction between CH 2 O and TM-Mo 2 C and decrease the Gibbs free energies of *CHO → *CH 2 O (Δ G *CHO→*CH 2 O ), where Δ G *CHO→*CH 2 O of Co/Cu/Cr/Mn/Ni-Mo 2 C has a linear relationship with the ICOHP.