Fundamental roles of ZnO and ZrO2 in the conversion of ethanol to 1,3-butadiene over ZnO–ZrO2/SiO2

Autor:	Yoong-Kee Choe, Tomohisa Miyazawa, Yu Shinke, Tadahiro Fujitani, Misao Hiza, Isao Nakamura, Yusuke Tanabe
Rok vydání:	2020
Předmět:	inorganic chemicals Ethanol Tandem 1 3-Butadiene medicine.disease Photochemistry Catalysis chemistry.chemical_compound chemistry medicine Dehydrogenation Crotyl alcohol Density functional theory Dehydration
Zdroj:	Catalysis Science & Technology. 10:7531-7541
ISSN:	2044-4761 2044-4753
DOI:	10.1039/d0cy01453b
Popis:	The ZnO–ZrO2/SiO2 catalyst is very active and selective for the conversion of ethanol to 1,3-butadiene (ETB). By varying the method of catalyst preparation we found that there is no synergetic interaction between ZnO and ZrO2 functions; that is, they act as independent catalysts. Estimations through density functional theory calculations showed that the rate-determining step of the ETB reaction is dehydration of crotyl alcohol over ZnO, while the rate-determining step with ZrO2 is ethanol dehydrogenation. The ZnO and ZrO2 sites in the ZnO–ZrO2/SiO2 catalyst act in tandem to catalyze different steps of the ETB reaction.
Databáze:	OpenAIRE
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