MOF-derived Fe2O3/MoSe2 Heterostructure for Promoted Electrocatalytic Nitrogen Fixation

Abstract Due to the low activity and poor selectivity of current artificial nitrogen fixation catalysts, there is an urgent need to develop efficient and environmentally friendly Electrochemical ammonia synthesis (EAS) electrocatalysts. Electrochemical ammonia synthesis is considered an environmentally friendly and sustainable method for artificial nitrogen fixation. Herein, Fe 2 O 3 nanoparticles assembled on MoSe 2 (Fe 2 O 3 /MoSe 2 ) were first developed and regarded as an efficient electrocatalytic nitrogen fixation catalyst with high electroactive. The Fe 2 O 3 /MoSe 2 composites exhibited excellent NRR activity with an NH 3 yield of 55.52 µg∙h − 1 ∙mg − 1 at -0.5 V and Faradaic efficiency of 9.6% at -0.6 V vs . RHE. Notably, the Fe 2 O 3 /MoSe 2 composites exhibited excellent stability and durability in recycling tests. Density functional theory (DFT) calculations revealed that the interfacial charge transport from Fe 2 O 3 to MoSe 2 could significantly enhance the Electrochemical nitrogen reduction reaction (NRR) activity of Fe 2 O 3 /MoSe 2 by promoting the conductivity of Fe 2 O 3 /MoSe 2 and reducing the free energy barrier for the rate-determining of *N 2 to *N 2 H formation step. This work provides a promising avenue for the green synthesis of NH 3 .