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

► The surface O ions dominate the ethanol molecular adsorption process. ► The direct dissociation adsorption of ethanol happened on the LaFeO3 (0 1 0) surface. ► The Fe-O bond of the LaFeO3 (0 1 0) surface was cleaved. ► The bonding mechanism is the strong interaction between O p, O s and H s orbitals.