Electrochemical Reduction of N 2 to NH 3 Using a Co‐Atom Stabilized on Defective N‐Doped Graphene: A Computational Study

The catalytic reduction of N 2 to NH 3 under mild condition remains as a challenging and important chemical process. By performing first‐principle density functional theory calculations, the fixation and catalytic reduction of N 2 are investigated over a single Co atom supported defective N‐doped graphene (Co/N 3 ‐Gr) for the first time. All the distal, alternating and enzymatic mechanisms are investigated for the N 2 activation and its conversion to ammonia. Our findings reveal that Co/N 3 ‐Gr exhibits high catalytic performance for the low‐temperature electrochemical reduction of N 2 through the enzymatic mechanism. According to our results, the hydrogen evaluation reaction cannot proceed in parallel with the N 2 reduction, due to its relatively large over potential (η).