Nitrogen fixation on a single Mo atom embedded stanene monolayer: a computational study

Abstract

Designing effective electrocatalysts for N₂ fixation to NH₃ under mild conditions is important and challenging. In this work, we explored the feasibility of transition metal atom embedded stanene as an effective catalyst for the nitrogen reduction reaction (NRR) based on first-principles calculations. The results reveal that Mo atom embedded stanene possesses high stability and good electrical conductivity. Specifically, Mo atom embedded stanene exhibits excellent catalytic activity for NRR with an over-potential of only 0.50 V along the mixed pathway. This low over-potential is due to the acceptance and back donation of electrons between the transition metal and N₂ molecules. Furthermore, due to the preferential adsorption of N₂ relative to H, competition from the hydrogen evolution reaction (HER) can be inhibited effectively. The fairly low over-potential and high electrical conductivity make Mo-embedded stanene promising for NRR. Our theoretical results indicate that stanene could be a new and effective anchoring material for TM-based catalysts for NRR.