SACs with open-shell metal centers resemble single-site homogeneous and biological catalysts capable of catalyzing reactions such as C-H activation. The wide range of coordination configurations, enabled by various choices of the type and heterogeneity of coordination elements (i.e., N, O, P, and S), further allows for tuning the design and hence the structure-property relationship of SACs. Our previous work investigated the rigid graphitic environment of SACs with N, O, P, and S coordination environments and compared them to homogeneous analogues for methane-to-methanol conversion, finding that differences in dopant sizes had major impacts on the structure and energetic properties of SACs. Further manipulation of the coordination sphere around the metal atom is paramount to unlocking the full potential of SACs and tailoring their catalytic activity and selectivity by fine-tuning the electronic structure and reactivity of the metal center, thus enhancing the catalytic performance . Therefore, engineering the coordination environment near single metal sites by means of codopants would be a way to design efficient SACs with optimal electronic structure for catalytic applications. Several codoping studies (e.g., N/S codopants in the first coordination sphere , N/P codopants in the first coordination sphere , and N in first with P in the second coordination sphere configuration ) have been reported experimentally and shown significant potential for the oxygen reduction reaction (ORR), but the effect of codoping on methane-to-methanol conversion has not yet been reported.