Theoretical calculation of ethanol molecule adsorption on LaFeO3 (010) surface

The adsorption of ethanol molecular on LaO-terminated LaFeO3 (010) surface is studied with first-principle calculations based on density functional theory. Calculations for LaO-terminated LaFeO3 (010) 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. (C) 2012 Elsevier B.V. All rights reserved.