Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
A Computational Chemical Investigation of the Dehydration and Dehydrogenation of Ethanol on Oxide Catalysts
Yuji SHINOHARATsuyoshi NAKAJIMASatoshi SUZUKIShozi MISHIMAHideaki ISHIKAWA
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1998 Volume 4 Issue 3 Pages 89-100

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Abstract

A computational chemical investigation has been made into the mechanisms of the dehydration and the dehydrogenation of ethanol on six oxide catalysts (SiO2, TiO2, ZnO, MnO, MgO and CdO) using the DV-Xα method. Transition state models of the consecutive mechanism including ethoxide formation and the concerted mechanism proposed by Eucken and Wicke were computed.
By comparing the computed results with experimental ones published in the literature, it was concluded that the consecutive mechanism is more reasonable than the concerted one. It was also concluded that the rate-determing step of the ethanol dehydration is for a β-hydrogen shift to a surface oxide ion and that the ease of theshift is a factor controlling the dehydration/ dehydrogenation selectivities of oxide catalysts.

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