A DFT study on the formation of CH3O on Cu2O(1Â 1Â 1) surface by CH3OH decomposition in the absence or presence of oxygen

▶ Oxygen-precovered exhibits strong catalytic activity for the CH3O formation. ▶ The oxygen of CH3O formed comes from the O atom of CH3OH. ▶ The C-O bond-breaking path for the CH3O formation is inhibited by dynamics.