N2 Interaction with Fe Surfaces

Abstract Recent density functional theory calculations of the energetics of N 2 dissociation on Fe(111) and atomic N adsorption on all three low‐index Fe surfaces have given new detailed information about precursors for dissociation, new reaction channels, and new surface structures. We analyze the consequences of this insight for the surface structures on Fe catalysts during ammonia synthesis and for the kinetics and dynamics of the N 2 dissociation process.