Abstract
Ammonia (NH3) is considered an attractive candidate as a clean, highly efficient energy carrier. The electrocatalytic nitrogen reduction reaction (NRR) can reduce energy input and carbon footprint; therefore, rational design of effective electrocatalysts is essential for achieving high-efficiency electrocatalytic NH3 synthesis. Herein, we report that the enzymatic mechanism is the more favourable pathway for NRR, due to lower limiting potential (−0.44 V), lower free energy (only 0.02 eV) of the first hydrogenation step (*N–N to *NH–N), and more electron transfer from Fe2B2 to the reaction species. In addition, both vacancies and dopants can be helpful in reducing the reaction energy barrier of the potential-determining step. Therefore, we have demonstrated that Fe2B2 is a potential new candidate for effective NRR and highlighted its potential for applications in electrocatalytic NH3 synthesis.
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