fig6
From: N-heterocyclic carbene coordinated single atom catalysts on C2N for enhanced nitrogen reduction
Figure 6. (A) Calculated theoretical UL and corresponding PDS for 11 TM@C2N-NCM catalysts. The color indicates the N2 adsorption configuration, and the grid pattern represents the protonation step in which the PDS occurs; (B) Calculated free energy diagrams for NRR via the enzymatic and consecutive mechanisms on Nb@C2N-NCM; (C) Comparison of adsorption energies (ΔE) for *N2 and *H. TM@C2N-NCM: Transition metals into a two-dimensional C2N-based nanomaterial; PDS: Potential-determining steps; NCM:
