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Theoretical investigation of the adsorption of methanol on the (110) surface of g-alumina

The adsorption of MeOH on the (110) surface of g-alumina was studied using both ab initio and d. functional theory quantum chem. methods. A [Al3O9H10]+ cluster model comprising one tetrahedral and 2 octahedral Al cations were used to describe the surface and the mechanism of adsorption of MeOH. This has allowed one to rationalize the stable structures of adsorbate and the mode of bonding. The IR frequency shifts between the gas phase and the adsorbed species were also calcd. and they exhibit good agreement with expt. [on SciFinder (R)]

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