Ambient electrosynthesis of NH3 from N2 using Bi-doped CeO2 cube as electrocatalyst

The synthesis of ammonia (NH 3 ) from electrochemical nitrogen reduction reaction (NRR) under environmental conditions is a promising technology. Compared with the traditional artificial nitrogen fixation process by the Haber-Bosch process, electrochemical nitrogen reduction reaction (NRR) requires no harsh reaction conditions. In this work, we report that Bi-doped CeO 2 nanocubes show high NRR activity as electrocatalysts. The NH 3 yield of 17.83 μgh −1 mg −1 cat. and the Faradaic Efficiency (FE) of 1.61% at −0.9 V are achieved in 0.1 M Na 2 SO 4 . The performance is much higher than that for the traditional CeO 2 nanoparticles. The detailed analysis indicates that both the Bi doping and the cube morphology are critical for this encouraging NRR performance. The mechanism for improving NRR is further explored with first-principle calculations, demonstrating the importance of Bi-doping for performance enhancement. • Nano Bi 0.2 Ce 0.8 O 2-δ with cube shape shows high NRR performance. • Bi-doping is critical for the high performance. • Insights for reaction mechanism were revealed with first principle calculations.