Adsorption and dissociation of methanol on aluminum (100): theoretical analysis of reaction mechanism

Analysis of methanol adsorption on aluminum (100) surface using small cluster quantum mechanical measurements and the hybrid Hartree-Fock/density functional theory showed that the preferred site for methoxy chemisorption and adsorption enthalpy can be derived. Methanol favored the two-fold bridge site to the four-fold hollow site. Activation energy for the bridge-adsorbed methoxy showed similarity with experimentally determined results.