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Adsorption of alcohols on γ-alumina (1 1 0 C)
Journal article   Peer reviewed

Adsorption of alcohols on γ-alumina (1 1 0 C)

Shuhui Cai and Karl Sohlberg
Journal of molecular catalysis. A, Chemical, v 193(1)
2003
DOI: https://doi.org/10.1016/S1381-1169(02)00457-0

Abstract

Alcohol molecules Chemisorption Dehydration Semi-empirical model γ-Alumina
Chemisorption of methanol, ethanol, propanol and isopropanol on the γ-alumina (1 1 0 C) surface was investigated by semi-empirical PM3 cluster calculations. Alkoxide formation by abstraction of the alcohol OH proton is found to be favored over alkoxide production by nucleophilic attack of the alcohol C α by a surface Lewis base site followed by COH bond scission. Adsorption of methanol, ethanol, propanol and isopropanol on the γ-alumina (1 1 0 C) surface is investigated with semi-empirical (PM3) cluster calculations. It is found that all four alcohols chemisorb to the alumina surface when they come close to the surface with suitable orientation. The chemisorption is an exothermic process when the OH hydrogen interacts with a surface oxygen atom that is in turn close to a cation vacancy. In this case only OH interaction is required for successful dehydrogenation. If the surface oxygen has no adjacent vacancies, both the oxygen and hydrogen from the alcohol OH must interact with the surface for successful dehydrogenation. Alkoxide formation by abstraction of the alcohol OH proton is found to be favored over alkoxide production by nucleophilic attack of the alcohol C α by a surface Lewis base site followed by COH bond scission.

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Chemistry, Physical
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