Theoretical study of K₃Sb/graphene heterostructure for electrochemical nitrogen reduction reaction

Abstract

Instead of the energy-intensive Haber-Bosch process, electrochemical nitrogen reduction reaction (NRR) is an exciting new carbon neutral technique for ammonia synthesis under ambient conditions. In this work, we investigated K-based electrocatalysts theoretically and demonstrated that K₃Sb/graphene performs excellent activity and inhibits hydrogen evolution on alternating reaction pathway. The first hydrogenation step from N₂* to NNH* was found to be the most energetic and limiting step (0.61 eV). Graphene substrate plays the critical role to promote electronic conductivity between K₃Sb and dinitrogen.

Graphical abstract

Keywords

K ₃Sb/graphene / K ₁₂Sb ₂Se ₃ / K ₃Sb / nitrogen reduction reaction / DFT calculation

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