l simulation, we designed CuNi@EDL and applied it as the cocatalyst of semiconductor photocatalysts, finally achieved a hydrogen evolution rate of 249.6 mmol h^-1 g^-1 and remained stable after storing under environmental conditions for more than 300 days. The high H₂ yield is mainly due to the perfect work function, Fermi level and Gibbs free energy of hydrogen adsorption, improved light absorption ability, enhanced electron transfer dynamics, decreased HER overpotential and effective carrier transfer channel arose by EDL. Here, our work opens up new perspectives for the design and optimization of photosystems.22:T517,Dinitrogen activation and transformation at room temperature is a goal that has been long sought after. Despite that, it remains underdeveloped due to being a challenging research area and the need for a better mechanistic understanding. Herein, we report that well-defined NbB₃O₂^- gas-phase clusters can activate one N₂ molecule and generate the products B₃N₂O^- and B₃N₂O₂^-, as applying mass spectrometry and theoretical calculations. This unusual N₂ activation reaction results from the different functions of the Nb and B₃O₂ moieties in NbB₃O₂^-. Theoretical calculations suggest that a catalytic cycle can be completed by the recovery of NbB₃O₂^-, which is achieved through the reactions of Nb and NbO with B₃O₂^- and B₃O^-, respectively. This is the first example of N₂ efficient transformation at a monometallic cluster, and this method for generating dual active sites by designing proper ligands may open the way toward the development of more effective N₂ fixation and functionalization methodologies.

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