“…Four models, including Co–N 1 , Co–N 4 , 2Co–N 4 , and 2Co–N 6 , have been established (Figure S1). Among them, we choose the optimized Co–N 1 model as the target structure, and the corresponding C–N 1 -defect and Co–N 1 -defect configurations were also established for comparison to disclose the necessity of the C defect (Figure A–C). ,, The OER pathway involves a four-electron-transfer process, which produces the intermediates of OH*, O*, and OOH* step-by-step (Supporting Information). The optimal absorption energies (Δ G 1 , Δ G 2 , Δ G 3 , and Δ G 4 ) in light of each reaction potential are summarized according to the computational hydrogen electrode model.…”