ZrB 2 as an earth-abundant metal diboride catalyst for electroreduction of dinitrogen to ammonia

ZrB 2 is first explored as an earth-abundant metal diboride catalyst for highly efficient nitrogen reduction reaction (NRR). The synthesized ZrB 2 nanocubes exhibited a highly attractive NRR performance with an NH 3 yield of 37.7 μg h −1 mg −1 and a Faradaic efficiency 18.2% at −0.3 V (RHE). Theoretical calculations unraveled that active Zr centers enabled the effective activation of the N 2 molecule via a unique tetranuclear side-on mode and concurrently impeded hydrogen evolution by restricting H + adsorption.