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Kinetics, Mechanism and Simulation of Hydrogen Transfer Reaction of α, β-Unsaturated Aldehydes to Allylic Alcohols
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  • Hui Guo,
  • Yuchao Li,
  • Cuncun Zuo,
  • Yanxia Zheng,
  • Xinpeng Guo,
  • Jinguo Hao,
  • Haofei Huang,
  • Ming Wang,
  • Tingting Ge
Hui Guo
Shandong University of Technology

Corresponding Author:[email protected]

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Yuchao Li
Shandong University of Technology
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Cuncun Zuo
Beijing Key Laboratory of Ionic Liquids Clean Process
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Yanxia Zheng
Shandong University of Technology
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Xinpeng Guo
Xiangtan University
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Jinguo Hao
Shandong University of Technology
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Haofei Huang
Shandong University of Technology
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Ming Wang
Shandong University of Technology
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Tingting Ge
Shandong University of Technology
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Abstract

Homogeneous hydrogen transfer reactions of methacrolein (MAL) and isopropanol (IPA) to methallyl alcohol (MAA) were investigated in batch reactor (Conv.89%, Select 93.1%) and tubular reactor (Conv.88.1%, Select 95%) using aluminum isopropoxide (Al(OPri)3) as catalyst. Kinetic experiments on hydrogen transfer reactions and reaction order were investigated in batch reactor and tubular reactor. Response surface methodology (RAM) was applied to optimize the optimum reaction conditions of hydrogen transfer reaction. Purification process of MAA from product mixture after hydrogen transfer reaction was simulated with Aspen Plus software, theoretical stages, reflux ratio and feed stage of distillation tower were optimized. Density Functional Theory (DFT) was used to investigate viable reaction pathway and to probe the catalytic mechanism between reactants and catalyst, including dehydrogenation, coupling and hydrogenation reaction. Microscopic mechanisms of hydrogen transfer reaction from MAA to MAL were acquired in detail and could be easily extended to other series of hydrogen transfer reaction.
10 Nov 2021Submitted to AIChE Journal
13 Nov 2021Submission Checks Completed
13 Nov 2021Assigned to Editor
20 Nov 2021Reviewer(s) Assigned
28 Dec 2021Editorial Decision: Revise Major
31 Jan 20221st Revision Received
06 Feb 2022Submission Checks Completed
06 Feb 2022Assigned to Editor
08 Feb 2022Reviewer(s) Assigned
06 Mar 2022Editorial Decision: Accept
19 Mar 2022Published in AIChE Journal. 10.1002/aic.17683