Catalysis Letters, Vol.151, No.3, 627-633, 2021
Hybrid Functional Study of H-Abstraction from Methane by Li-Doped, Pristine and Stepped MgO(100) and MgO(110) Surfaces
Hydrogen abstraction from CH(4)to MgO is a key step in the oxidative coupling of methane. We investigated CH(4)activation on Li-doped MgO, MgO(110), and stepped MgO with the density functional theory. Our calculations with hybrid functionals revealed that MgO(110) and stepped MgO are strong candidate as the active site. [GRAPHICS] .
Keywords:Density functional theory;Metal oxide;Oxidative coupling of methane;Transition state;Surface reaction