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- Title
Study on the Reaction Species of 1, 3-Butadiene Formation from Bio-ethanol on ZrO.
- Authors
Gao, Meixiang; Zhang, Minhua; Yu, Yingzhe
- Abstract
Catalytic conversion of bio-ethanol to 1, 3-butadiene is an attractive alternative to biomass energy utilization. In the present study, both the acid and basic properties have been investigated through the experimental and density functional theory methods. The possible products of ethanol reaction on surface of ZrO catalyst have been studied through impulse response and density functional theory was also applied in the investigation of the reaction species adsorption on the surface of ZrO.The three terminated surfaces of ZrO (100), (111), (110) have been optimized. The adsorption performances of ethanol, acetaldehyde, acetaldehyde- acetaldehyde and crotondehyde-ethanol on ZrO (100), (111), (110) have been studied. The results show that the ZrO (111) is the best in the adsorption performance of reaction species and the high reactivity of ZrO (111) owns to its acid-basic bi-function. Graphical Abstract:
- Subjects
ZIRCONIUM oxide; ETHANOL as fuel; BUTADIENE; BIOMASS energy; DENSITY functional theory; ADSORPTION (Chemistry)
- Publication
Catalysis Letters, 2016, Vol 146, Issue 12, p2450
- ISSN
1011-372X
- Publication type
Article
- DOI
10.1007/s10562-016-1856-9