To better understand the reactivity and selectivity, it is important to consider possible deactivation pathways. We therefore studied three possible deactivation pathways for the active site. First, following the work by Snyder et al., we considered the possibility of CH3 radical desorption and subsequent reaction with other M sites. As discussed above, the adsorption energy of the CH3 radical is only around -10 kJ/mol, of which 65% is from dispersion interactions. Desorption of the radical is therefore energetically possible. A desorbed radical might react in two ways with an adjacent M site, creating either methanol and an Fe + site or methane and an [Fe=O] +1 site: