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

The adsorption of methanol on the (110) surface of gamma-alumina was invest igated using both ab initio and density functional theory quantum chemical methods. A [Al3O9H10](+) cluster model comprising one tetrahedral and two o ctahedral aluminum cations were used to describe the surface and the mechan ism of adsorption of methanol. This has allowed us to rationalize the stabl e structures of adsorbate and the mode of bonding. The IR frequency shifts between the gas phase and the adsorbed species were also calculated and the y exhibit good agreement with experiment. (C) 1999 Elsevier Science B.V. Al l rights reserved.