The reaction energies ΔE(HSE06) are +5 kJ/mol for the creation of CH3OH (ads) and -51 kJ/mol for the formation of CH4 (ads). However, when performing NEB calculations for the pathway from methyl to methanol, an intermediate minimum [Fe=O] +1 structure is encountered. Therefore, the creation of an Fe + site is not likely to occur. If and how the deactivated [Fe=O] +1 site could be reactivated is not further investigated here. The desorption energy of CH4 to the gas phase after this reaction is +30.0 kJ/mol (PBE), for CH3OH it is +74.5 kJ/mol (PBE).