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 species to C-O bond scission is examined. A new mechanism for dissociation is proposed, that is excellent agreement with experimental determinations of the energy of activation for dissociation. Comparisons are made to similar reactions on Al (100).
© 2003-2012 by Lawrence T. Sein. All rights reserved.
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