A Computational Chemical Investigation of the Dehydration and Dehydrogenation of Ethanol on Oxide Catalysts

• Published in: Journal of Chemical Software Vol. 4; no. 3; pp. 89 - 100
• Main Authors: MISHIMA, Shozi, NAKAJIMA, Tsuyoshi, SHINOHARA, Yuji, ISHIKAWA, Hideaki, SUZUKI, Satoshi
• Format: Journal Article
• Language: English
• Published: Sabae-City SOCIETY OF COMPUTER CHEMISTRY, JAPAN 15.09.1998; Japan Science and Technology Agency
• Subjects: dehydration; dehydrogenation; DV-Xα method; ethanol; oxide catalyst; reaction mechanism
• ISSN: 0918-0761; 1883-8359
• DOI: 10.2477/jchemsoft.4.89

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.