Effect of the surface morphology of alkaline-earth metal oxides on the oxidative coupling of methane.

Alkaline-earth metal oxides with the rocksalt structure, which are simple ionic solids, have attracted attention in attempts to gain fundamental insights into the properties of metal oxides. The surfaces of alkaline-earth metal oxides are considered promising catalysts for the oxidative coupling of methane (OCM); however, the development of such catalysts remains a central research topic. In this paper, we performed first-principles calculations to investigate the ability of four alkaline-earth metal oxides (MgO, CaO, SrO, and BaO) to catalyze the OCM.