fig3

Figure 3. Catalytic studies of NRR. (A) Heatmap of the free energy change for the first PCET step; (B) Heatmap of the lowest NRR limiting potential (U_L) for all TM₁-B₂N₂/G catalysts; (C) Optimal reaction mechanism for all TM₁-B₂N₂/G catalysts; (D) Diagram of the NRR free energy change for the Cr₁-B₂N₂/G-1 catalyst; (E) Selectivity of NRR and HER for all TM₁-B₂N₂/G catalysts; (F) The proposed "five-step" strategy for high-throughput screening of NRR catalysts. NRR: N₂ reduction reaction.