Fe-doped phosphorene for the nitrogen reduction reaction

Abstract

The nitrogen-to-ammonia conversion is one of the most important and challenging processes in chemistry. We have employed spin-polarized density functional theory to propose Fe-doped monolayer phosphorene (Fe–P) as a new catalyst for the N₂ reduction reaction at room temperature. Our results show that single-atom Fe is the active site, cooperating with P to activate the inert N–N triple bond and reduce N₂ to NH₃via three reliable pathways. Our findings provide a new avenue for single atom catalytic nitrogen fixation under ambient conditions.