Comparative insight into activation of methane by ScAl2O2− and Sc from a theoretical study

The Sc atom is particularly significant role in the ScAl2O2− activating methane CH bond, so the creation of H2 suggests that the importance of the “support” cluster cannot be overlooked. In the reaction of CH activated by Sc atom, the energy of the single state is lower than that of the triplet state. There is an orbital drill-through effect, in which the single state is the major channel of the reaction. ScAl2O2− catalyzes the activation of CH4 to get the H2, which serves as a candidate for the production of new energy.