Theoretical calculation of ethanol molecule adsorption on LaFeO3 (0 1 0) surface

The adsorption of ethanol molecular on LaO-terminated LaFeO3 (0 1 0) surface is studied with first-principle calculations based on density functional theory. Calculations for LaO-terminated LaFeO3 (0 1 0) surface show that the surface states are mainly caused by Fe d and O p orbitals. Calculations for ethanol adsorption show that the adsorption of HO–H on surface O ions is the most stable mode. In this adsorption mode, the direct dissociation adsorption of hydroxyl of ethanol and the cleavage of Fe–O bond of the surface can be seen. The binding mechanism of ethanol adsorption roots in the strong interaction between O p, O s and H s orbitals.