LAUSR

Abstract Computational modeling of the methane-to-methanol catalytic conversion reaction on the carbon-boron nitride nanosheet (C-BNN) was reported with the density functional theory. The charge density on C-BNN was displayed with the electron density difference map and investigated with the Bader charge analysis. The reaction mechanism was constituted according to the Eley Rideal model. CH4 → CH3OH conversion reaction were analyzed through the interaction of CH4 with O or O2 on the surface. The calculated energy barrier of the CH4 + O* → CH3OH and CH4 + O2 → CH3OH + O on C-BNN is 0.97 eV and 0.20 eV respectively. Our calculation results showed that the C-BNN surface was a highly active catalyst for the conversion reaction of methane to methanol. This information can provide different strategies for new catalyst researches with low cost and high catalytic activity.