Density functional theory study on the initial reactions of d-Xylose and d-Xylulose dehydration to furfural

Xiaowei Fang, Martin P Andersson, Ze Wang*, Wenli Song, Songgeng Li

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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Abstract

The mechanism of the initial reactions in the acid-catalytic conversion of d-xylose/d-xylulose to furfural was studied with density functional theory. The reactions included mutual transformations among d-xylose, d-xylulose and the intermediate of 1,2-enediol. The catalytic performances of several acids including H2SO4, HNO3, HCl, HBr and HI, and the solvent effects of water and THF (tetrahydrofuran) were studied. A simplified kinetic model of the d-xylose/d-xylulose-to-furfural conversion in water solvent was built, with the assumption that the conversion from 1,2-enediol to furfural was the rate-limiting step and could be treated as one-step reaction. The simulation can well fit the experimental regulation, which verifies the rationality of the model simplification. The dominant reaction pathways from d-xylose/d-xylulose to furfural were deduced based on the calculated energy barriers and corresponding reaction rate constants, with different acid catalysis and reaction mediums.
Original languageEnglish
Article number108463
JournalCarbohydrate Research
Volume511
Number of pages10
ISSN0008-6215
DOIs
Publication statusPublished - 2022

Keywords

  • Reaction mechanisms
  • Kinetic model
  • Energy barriers
  • Rate-limiting step
  • Dominant reaction pathway

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