fig10

Figure 10. (A) Schematic diagram illustrating how TM centers interact with NRR intermediates (^*N as an example) on TM/g-CN; (B) Linear relationship between ICOHP and the adsorption energy of ^*N on TM/g-CN. Reprinted with permission from Ref.^[42]. Copyright © 2020, American Chemical Society; (C) and (D) Linear relationships between ICOHP and ΔG_N2-NNH on TM@N₆-G and TM@g-C₂N. Reprinted with permission from Ref.^[125]. Copyright © 2022, Elsevier B. V. TM: Transition metal; NRR: nitrogen reduction reaction; ICOHP: integrated crystal orbital Hamilton population.