The C-H Bond Activation Triggered by Subsurface Mo Dopant on MgO Catalyst in Oxidative Coupling of Methane

In this work, density functional theory calculations are performed to explore the unique role of Mo dopant on MgO in oxidative coupling of methane. It is revealed that subsurface Mo dopant significantly enhanced the adsorption and activation of oxygen molecules. The combination of adsorbed oxygen and surface Mg exhibited a balanced activity for C-H bond activation and release of methyl radical which paves the way to activate methane with a promising yield.