The aim of this study is to use computational modeling to design gallium imide derivatives capable of activating inert C -H bonds in methane. The choice of gallium imides is motivated by their success in cleaving unactivated sp 3 bonds and by the structural similarity of their active center to the gallium nitride surface, which has been demonstrated to convert methane to benzene with high activity and selectivity in thermally-activated and photocatalytic processes.