Effects of vacuum and calcination temperature on the structure, texture, reactivity, and selectivity of alumina: Experimental and DFT studies

The effects of vacuum and/or calcination temperature on the structure and texture of alumina were investigated using XRD, SEM, BET, DTG and FT-IR. Elucidation of the observed reactivity and selectivity over the catalyst was carried out via elimination reaction of secondary (2-octanol) and tertiary (1,2diphenyl-2-propanol, DPP) alcohols. The mechanism of (R)-, (S)-2-octanol and (R)-, (S)-DPP dehydration over (1 0 0) and (1 1 0) surfaces of alumina was modeled using density functional theory (DFT). (C) 2010 Elsevier B.V. All rights reserved.