DFT Study of the Adsorption and Dissociation of Methanol on NiAl (100)

The adsorption of methanol on the (1:1) nickel/aluminum (100) surface is modeled by quantum mechanical calculations on a small cluster, using hybrid Hartree–Fock/density functional theory. The enthalpy of adsorption at the limit of zero coverage is calculated for the high-symmetry sites. The importance of tipping of the prevalent methoxy radical species to C–O bond scission is examined. A new mechanism for dissociation is proposed, which is in excellent agreement with experimental determinations of the energy of activation for dissociation. Comparisons are made to similar reactions on Al (100).