First-principles study on Fe2B2 as efficient catalyst for nitrogen reduction reaction

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. (C) 2021 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved.

Automated summary

Ammonia (NH3) is deemed a clean and efficient energy carrier, with electrocatalytic nitrogen reduction reaction (NRR) being able to achieve high-efficiency NH3 synthesis. Fe2B2, as a potential electrocatalyst, shows lower free energy and enhanced electron transfer, making it favorable for NRR.