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Page 14 of 25 Meng et al. J. Mater. Inf. 2025, 5, 3 https://dx.doi.org/10.20517/jmi.2024.74

Table 3. Summary of the DACs and TACs towards NRR
Systems Limiting potential/V Reaction mechanism Year of publication
Mo @C N -0.35 Enzymatic 2018 [91]
2
2
[93]
V @g-C N -0.38 Mixed 2022
2 3 4
Ni @g-C N 4 -0.39 Distal
2
3
[95]
TiV@BP -0.38 Mixed 2023
TiCo@BP -0.31 Distal
VCr@BP -0.41 Distal
VCo@BP -0.31 Distal
VNi@BP -0.38
[96]
Fe/Mn-N-C -0.37 Distal 2020
Mo-RuN -NG -0.17 Enzymatic 2020 [97]
6
Mo-CoN -NG -0.27 Enzymatic
6
Mo-WN -NG -0.28 Distal
6
Mo-FeN -NG -0.36 Enzymatic
6
Fe-RuN -NG -0.39 Enzymatic
6
[99]
CoMo@N -0.52 Distal 2020
6
[100]
FeCo@GDY -0.44 Distal 2021
NiCo@GDY -0.36 Distal
[103]
Fe -GDY/Gra -0.26 Distal 2020
3
Mo @B -C N -0.25 Enzymatic 2024 [104]
2
2
2
[105]
Fe @C N -0.57 Enzymatic 2020
3 2
Fe @N C -0.45 Enzymatic 2023 [106]
3
4 6
[107]
VNiCu@NV-W N -0.05 Enzymatic 2023
2 3
Fe Co@NV-W N 3 -0.49 Enzymatic
2
2
Fe @NV-W N -0.10 Enzymatic
3 2 3
Pt @C N 3 -0.24 Enzymatic 2023 [108]
3
3
Ru @C N -0.35
3 3 3
[109]
Ru @g-C N -0.19 Enzymatic 2024
3
3
4
Rh @g-C N -0.02 Enzymatic
3 3 4
DACs: Diatomic catalysts; TACs: triatomic catalysts; NRR: nitrogen reduction reaction; BP: black phosphorus; Fe/Mn-N-C: Fe and Mn embedded
in N-doped graphene; NG: N-doped graphene; GDY: graphdiyne.
Figure 7. (A) Free energy profiles and the optimized geometries of reaction intermediates for the NRR on B @GDY. Reprinted with
3
permission from Ref. [111] . Copyright © 2023 Wiley-VCH GmbH; (B) Free energy profiles for the NRR on B @C N . Reprinted with
2
4
3
permission from Ref. [112] . Copyright © 2022 by the authors. NRR: Nitrogen reduction reaction; GDY: graphdiyne.
By exploring extensive combinations, researchers can more effectively identify catalysts with promising