Fe-embedded Au (111) monolayer as an electrocatalyst for N2 reduction reaction: A first-principles investigation

Electrochemical N2 reduction is a promising method for NH3 production due to its environmental friendliness. By means of density functional theory, we systematically investigated the potential of Fe-embedded Au (111) monolayer as a candidate of N2 fixation catalyst. As a thermodynamically stable surface, the Fe-embedded Au (111) shows a high catalytic activity for inert N2 molecule. The bond N-N of N2 molecule with an end-on configuration is activated due to the interaction among Fe-dz2, N-s and N-pz orbitals. Then, our calculated results also reveals that the limiting step of N2 reduction reaction is the first hydrogenation step with the free energy barrier of 0.85 eV. This finding may open a promising method of NH3 production and contribute to the development of the monolayer two-dimensional metals. (c) 2021 Elsevier B.V. All rights reserved.

Automated summary

The study investigates the catalytic potential of Fe-embedded Au (111) monolayer for N2 fixation, demonstrating its ability to activate inert N2 molecules and identifying the limiting step of the N2 reduction reaction.