Synergistic effect of Ti and F co-doping on dehydrogenation properties of MgH2 from first-principles calculations

► The co-incorporation of Ti and F into MgH2 lattice is energetically favorable. ► The incorporated Ti and F in MgH2 preferably generate TiH2 and MgF2, respectively. ► The synergistic effect of Ti and F is superior to that of pure Ti. ► The weakened interactions of Mg-H explain enhanced dehydrogenation properties.