Computational Approach to Electrocatalytic N₂ Reduction for NH₃ Synthesis

The global pursuit of greener ammonia synthesis continues to intensify due to the high energy consumption and significant greenhouse gas emissions associated with the traditional Haber–Bosch process.¹  Among emerging alternatives, the electrocatalytic nitrogen reduction reaction has attracted considerable attention. However, to design an efficient and high stability catalyst remains a grand challenge to Nitrogen Reduction Reaction under ambient conditions.²  Herein, density functional theory (DFT) calculations are performed to search potential electrochemical NRR catalysts from first row late transition metal (Fe, Co, Ni, and Cu) that doped on S_nS₂ nanosheet.³  The chosen Fe-doped serve as a promising NRR catalyst as it shows absorption advantages over other selected transition metals as the moderate number of Fe -orbital valence electrons can form an optimal π^* back bonding with N₂. This work presents theoretical insights into using transition metal dopants onto S_nS₂ to make efficient nitrogen reduction reaction viable catalysts in the future.

Reference

1.Liu, X., Elgowainy, A., & Wang, M. Green Chemistry, 2020, 22(17), 5751-5761.

2.Guo & Chen, Nature Catalysis, 2021, 4(9), 734-735

3.Xu et al., Journal of Colloid and Interface Science, 2024, 660, 290-301