Experimental analysis reveals titanium-manganese catalysts enhance nitrogen reduction activity in graphene, suggesting efficient ammonia synthesis pathways.
In this article, considering the different dispersion and aggregation degrees of Ti, Mn on the surface of N and B‐doped graphene, Ti‐Mn@N 4 B 2 ‐C and Ti 2 ‐Mn 4 @N 4 B 2 ‐C structures are constructed, for nitrogen reduction reaction (NRR) calculation. Considering the complexity of the catalytic reaction process, all possible reaction paths are explored to obtain the free energy changes in Ti‐Mn@N 4 B 2 ‐C and Ti 2 ‐Mn 4 @N 4 B 2 ‐C structures. The final results showed that Ti‐Mn@N 4 B 2 ‐C and Ti 2 ‐Mn 4 @N 4 B 2 ‐C have good NRR activity, and both of them can be spontaneous at room temperature (limiting potential of 0 eV vs. 0.16 eV).
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Huo et al. (2025) studied this question.
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