Controlled charge injection into nitrogen for efficient electrochemical nitrogen reduction based on metal-on-boron compound catalysts

This theoretical investigation explores sustainable methods for ammonia synthesis by evaluating the effectiveness of dual-atom catalysts composed of transition metals anchored on boron α- and β₁₂-sheet substrates for the electrochemical nitrogen reduction reaction. Utilizing density-functional theory, this study identifies enhancements in N₂ adsorption capabilities, crucial for mitigating kinetic limitations in the electrochemical nitrogen reduction reaction. The research delves into the charge redistribution mechanisms between the catalyst and nitrogen, emphasizing the pivotal role of metal oxidation states and charge injection into nitrogen in influencing nitrogen binding and subsequent electrochemical reduction steps. Furthermore, this work defines optimal conditions for catalytic efficiency by identifying a specific range for the binding strength of reaction intermediates, ensuring the effectiveness of the Sabatier principle in terms of N₂ binding. These insights significantly enhance the current understanding of catalyst design for the electrochemical nitrogen reduction reaction and provide a robust theoretical foundation for developing more efficient ammonia production systems.