ZrB2 as an earth-abundant metal diboride catalyst for electroreduction of dinitrogen to ammonia

ZrB2 is first explored as an earth-abundant metal diboride catalyst for highly efficient nitrogen reduction reaction (NRR). The synthesized ZrB2 nanocubes exhibited a highly attractive NRR performance with an NH3 yield of 37.7 mu g 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.