Theoretical study on the mechanism of the reaction of Li2O with CH4

B3LYP/6-311++G(3df,3pd) and CCSD(T)/6-311++G(2d,2p) calculations show that the reaction of Li2O with CH4 can proceed by two distinct reaction channels, that is, channel A: Li2O+CH4→CH3Li+LiOH, and channel B: Li2O+CH4→CH3OH+Li2(1Σ+). The former is predicted to be endothermic by about 111.1 kJ/mol with an energy barrier of 157.4 kJ/mol, and the latter endothermic by about 219.1 kJ/mol with an energy barrier of 322.3 kJ/mol. With the relatively lower energy required, the formation of CH3Li would be more feasible comparing to the formation of methanol with a rather higher energy barrier.