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Study on the Reaction Species of 1, 3-Butadiene Formation from Bio-ethanol on ZrO2

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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 ZrO2 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 ZrO2.The three terminated surfaces of ZrO2 (100), (111), (110) have been optimized. The adsorption performances of ethanol, acetaldehyde, acetaldehyde- acetaldehyde and crotondehyde-ethanol on ZrO2 (100), (111), (110) have been studied. The results show that the ZrO2 (111) is the best in the adsorption performance of reaction species and the high reactivity of ZrO2 (111) owns to its acid-basic bi-function.

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Authors and Affiliations

  1. Key Laboratory for Green Chemical Technology of Ministry of Education, Tianjin University R&D Center for Petrochemical Technology, Tianjin, 300072, China

    Meixiang Gao, Minhua Zhang & Yingzhe Yu

  2. Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin, 300072, China

    Meixiang Gao, Minhua Zhang & Yingzhe Yu

Authors
  1. Meixiang Gao
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  2. Minhua Zhang
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  3. Yingzhe Yu
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Correspondence to Yingzhe Yu.

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Gao, M., Zhang, M. & Yu, Y. Study on the Reaction Species of 1, 3-Butadiene Formation from Bio-ethanol on ZrO2 . Catal Lett 146, 2450–2457 (2016). https://doi.org/10.1007/s10562-016-1856-9

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  • DOI: https://doi.org/10.1007/s10562-016-1856-9

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