Journal article
Density functional theory study on the initial reactions of d-Xylose and d-Xylulose dehydration to furfural
Department of Chemical and Biochemical Engineering, Technical University of Denmark1
KT Consortium, Department of Chemical and Biochemical Engineering, Technical University of Denmark2
CHEC Research Centre, Department of Chemical and Biochemical Engineering, Technical University of Denmark3
Chinese Academy of Sciences4
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.
| Language: | English |
|---|---|
| Year: | 2022 |
| Pages: | 108463 |
| ISSN: | 1873426x and 00086215 |
| Types: | Journal article |
| DOI: | 10.1016/j.carres.2021.108463 |
| ORCIDs: | Andersson, Martin P and 0000-0003-3834-3087 |
Dominant reaction pathway Energy barriers Kinetic model Rate-limiting step Reaction mechanisms
Catalysis Dehydration Density Functional Theory Furaldehyde Humans Xylose Xylulose
