Theoretical EHT study of oxidative coupling of methane on pure MgO and MgO doped with Li and Na

Abstract On the basis of Extended Huckel Theory, empirical studies on the oxidative coupling of methane with MgO pure and MgO doped with Li and Na are presented. The results obtained from the two-dimensional energy surfaces calculated for the interaction between linear clusters of these oxides and the methane molecule show a qualitative agreement with the experimental behaviour reported for these catalysts. The calculated activation energy barriers are in accord with the relative activities of these oxides (Li/MgO > Na/ MgO > MgO) and are of the same order of magnitude as the experimentally determined activation energies.