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

Abstract

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 mg_cat⁻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.