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] .

Automated summary

The hydrogen abstraction from CH(4)to MgO is a crucial step in the oxidative coupling of methane. Through density functional theory calculations, it was found that MgO(110) and stepped MgO are strong candidates as active sites involved in the process.