fig3

High-throughput screening of B/N-doped graphene supported single-atom catalysts for nitrogen reduction reaction

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 (UL) 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.

Chemical Synthesis
ISSN 2769-5247 (Online)

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