In this computational work, electronic and steric effects are exploited to modify the structure of the experimentally used gallium imide in order to activate strong non-polar C -H bonds in methane, in a manner resembling the recently reported gallium nitride methane activation . DFT calculations show that changing gallium imide substituents can lower the energy barrier for the cleavage of methane bonds from 123 kJ mol -1 to 93 kJ mol -1 . For example, A if additionally protected by bulky group against dimerization (Figure ), and R 1 =TMS R 2 =Ph (Figure ).