| Abstract
| - The decomposition of methanol on the Ni(111) surface has been studied with the pseudopotential method ofdensity functional theory−generalized gradient approximation (DFT−GGA) and with the repeated slab models.The adsorption energies of possible species and the activation energy barriers of the possible elementaryreactions involved are obtained in the present work. The major reaction path on Ni surfaces involves theO−H bond breaking in CH3OH and the further decomposition of the resulting methoxy species to CO andH via stepwise hydrogen abstractions from CH3O. The abstraction of hydrogen from methoxy itself is therate-limiting step. We also confirm that the C−O and C−H bond-breaking paths, which lead to the formationof surface methyl and hydroxyl and hydroxymethyl and atom hydrogen, respectively, have higher energybarriers. Therefore, the final products are the adsorbed CO and H atom.
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