YF3: a nanoflower-like catalyst for efficient nitrogen fixation to ammonia under ambient conditions

Ammonia as a vital chemical is not only indispensable to agriculture but also crucial to some energy devices like fuel cells. However, conventional ammonia production remains energy-intensive and environmentally hostile, and thus electrochemical synthesis of ammonia under mild conditions receives increasing attention. Herein, we report nanoflower-like yttrium fluoride (YF3) as a high-efficiency electrocatalyst for the nitrogen reduction reaction (NRR) for the synthesis of ammonia. Such a catalyst exhibits an ammonia yield rate of 15.5 μg h−1 mgcat−1 and a faradaic efficiency (FE) of 26.2% in 0.1 M Na2SO4, and also shows excellent selectivity and stability. Density functional theory (DFT) calculations indicate that electrons transfer from the NN bond to N–Y and N–H bonds, and the activation of N2 molecules promotes the adsorption of H atoms.