【摘 要】
：
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 e
【机 构】
：
School of Science,Henan Institute of Technology,Xinxiang 453003,China;Shaanxi Key Laboratory of Opto
论文部分内容阅读
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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