Electron coupled FeS 2 /MoS 2 heterostructure for efficient electrocatalytic ammonia synthesis under ambient conditions.

Developing efficient ammonia synthesis technology under ambient conditions is of vital importance. In this work, an FeS 2 coupled MoS 2 heterostructure with ultrathin features was designed by a one-step hydrothermal process for the electrochemical nitrogen reduction reaction. Density functional theory calculations reveal that the electronic structure of MoS 2 greatly changes with the introduction of FeS 2 . The modulated electronic structure of MoS 2 not only exhibits enhanced conductivity but also facilitates the activation of N 2 molecules due to its abundant electronic region. The optimized FeS 2 /MoS 2 nanosheet heterostructure achieves a high NH 3 yield rate of 2.59 μmol h -1 mg -1 and a FE of 4.63% at -0.3 V vs. RHE. Besides, the well-designed nanocomposite also shows excellent selectivity without N 2 H 4 by-products and exhibits good stability after electrocatalysis for 48 hours.