Efficient conversion of ethane into valuable materials is important with the availability of new natural gas resources. Recently, metal organic frameworks (MOFs) with open iron sites (i.e., Fe0.1Mg1.9-MOE-74) have been shown to be promising material for catalyzing ethane to ethanol. In this computational study, various size -matching ligands are inserted into the Fe0.1Mg1.9-MOF-74 structure to further optimize this reaction. Our density functional theory calculations show that the presence of ligands enhances the binding affinity of the oxygen atoms of N2O to the iron atoms in the framework, thereby leading to an improvement in the oxidizing process. Furthermore, the reaction pathways for the new structures show reduced enthalpy barrier in the rate determining step in the oxidation of ethane reaction cycle compared to the original Fe0.1Mg1.9-MOF-74. These findings provide ways in which the performance of the Fe0.1Mg1.9-MOE-74 can be optimized for next -generation catalysts.