Single-atom transition metals supported on B-doped g-C3N4 monolayers for electrochemical nitrogen reduction

The limiting potential of Fe@g-BC 3 N 4 (−0.57 V) in the NRR reaction is reduced by 0.06 V compared with Fe@g-C 3 N 4 (−0.63 V) by substitution doping of B atom. The desorption free energy of the second NH 3 molecule is reduced from 1.72 eV to 0.46 eV.