We studied the oxidation of methane using N2O in Fe1-MFU-4l(OH) using periodic DFT calculations. We predict that iron sites introduced into MFU-4l by post-synthesis metal exchange should be active for the cleavage of the C-H bond in methane. The iron sites are predicted to be susceptible to activation by N2O to provide highly active iron-oxo species. The rate-determining step for the oxidation of methane is predicted to be the creation of the iron-oxo species, not the C-H bond breaking. Our DFT calculations suggest a single-step process for C-H activation with no stable, local minimum CH3 radical intermediate which differs from the traditional radical rebound mechanism. This could be beneficial for the kinetics of the reaction and reduce possible deactivation pathways of the catalyst. Therefore, we suggest the Fe-MFU-4l(OH) system for further experimental investigation as an oxidation catalyst for the methane to methanol conversion.