Breaking the Barrier: How Alkali Cations Promote Enhanced N<sub>2</sub> Adsorption and *NNH Formation
Alkali metal cations and hydronium ions significantly modulate the reaction pathways and kinetics of the nitrogen reduction reaction (NRR) at the electrode–electrolyte interface, but it lacks atomic-level insights. Herein, by employing constant potential <i>ab initio</i> molecular dynami...
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2025
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