Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
Study of the Interaction of Ethanol with the Brønsted and Lewis Acid Sites on Metal Oxide Surfaces Using the DV-Xα Method
Yuji SHINOHARAHiroshi SATOZONOTsuyoshi NAKAJIMASatoshi SUZUKIShozi MISHIMA
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1998 Volume 4 Issue 2 Pages 41-50

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Abstract

The interactions of ethanol with a Brønsted acid site (a hydroxy group) and with a Lewis acid site (a metal ion) on surfaces of seven metal oxides (SiO2-Al2O3, SiO2, TiO2, ZnO, MgO, MnO and CdO) have been investigated using the DV-Xα method. The oxides were selected from a series of catalysts, whose selectivities for the dehydration and the dehydrogenation of ethanol had been experimentally determined by P. Sabatier and A. Mailhe.
By comparing the results of the DV-Xα calculations from several models of ethanol interacting with the Brønsted or Lewis acid sites with the experimental selectivities, it was concluded that a proton shift from the Brønsted site to the ethanol oxygen occurs when ethanol strongly interacts with the site and that this shift changed the electronic state of ethanol for the dehydration to be favorable. These results indicate that the dehydration of ethanol on oxide catalysts proceeds by the E1 mechanism.

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