Structures and energies of iron promoted γ-Al2O3 surface: A computational study

► Substitution of surface Al3+ by Fe3+ is thermodynamically accessible. ► Full substitution of Al3+ by Fe3+ forms monolayer metallic Fe2O3 surface. ► H2O adsorption on Fe2O3-layer surface leads to surface reconstruction. ► Hydroxylated Fe2O3 surface is easier dehydrated than hydroxylated γ-Al2O3 surface.