Iron Diboride (FeB2) for the Electroreduction of NO to NH3

We report iron diboride (FeB2) as a high-performancemetal diboride catalyst for electrochemical NO-to-NH3 reduction(NORR), which shows a maximum NH3 yield rate of 289.3 mu molh(-1) cm(-2) and a NH3-Faradaicefficiency of 93.8% at -0.4 V versus reversible hydrogen electrode.Theoretical computations reveal that Fe and B sites synergeticallyactivate the NO molecule, while the protonation of NO is energeticallymore favorable on B sites. Meanwhile, both Fe and B sites preferentiallyabsorb NO over H atoms to suppress the competing hydrogen evolution. FeB2 is demonstrated as an efficientcatalystfor electrocatalytic NO-to-NH3 reduction (NORR), attributedto the synergy of Fe and B sites to boost the activation and protonationof NO, while suppressing the competitive hydrogen evolution.

Automated summary

We demonstrate iron diboride (FeB2) as an efficient metal diboride catalyst for electrochemical NO-to-NH3 reduction (NORR), showing high NH3 yield rate and Faradaic efficiency. The synergy between Fe and B sites activates the NO molecule and favors its protonation on B sites. Moreover, Fe and B sites preferentially absorb NO over H atoms, suppressing hydrogen evolution and enhancing NORR.