The reaction paths of CH2O decomposition on CuO(111) surface: A DFT study

Abstract

AbstractThe dehydrogenation of formaldehyde (CH2O) on the clean CuO(111) surface and O/OH preadsorbed CuO(111) surface is investigated using density functional theory (DFT) method. The adsorption structures and energies of stationary points in this reaction are explored to map the whole reaction network. The calculated results indicate that the primary intermediates CH2O, CH2O2, and CHO2 prefer to adsorb at the Cusub sites and HCO prefers to adsorb at the Osuf sites. CH2O directly dehydrogenates through the pathway of CH2O → HCO → CO on the CuO(111) surface. In the presence of adsorbed oxygen or hydroxyl species, CH2O directly combines with O or OH on CuO(111) surface, leading to another pathway via CH2O → CH2O2 → CHO2 → CO2. And the preadsorbed O and OH could promote the C–H bond activation of CH2O, HCO, CH2O2, and CHO2 species.