Citation: HUANG Jin-bao, WU Long-qin, TONG Hong, LIU Chao, HE Chao, PAN Gui-ying. Theoretical study on thermal degradation mechanism of hemicellulose model compound[J]. Journal of Fuel Chemistry and Technology, ;2016, 44(08): 911-920. shu

Theoretical study on thermal degradation mechanism of hemicellulose model compound

HUANG Jin-bao ¹ ,
WU Long-qin ¹ ,
TONG Hong ¹ ,
LIU Chao ² ,
HE Chao ^3,, ,
PAN Gui-ying ¹

1.
1. School of Science, Guizhou Minzu University, Guiyang 550025, China;
2.
2. Key Laboratory of Low-grade Energy Utilization Technologies and Systems, Ministry of Education;College of Power Engineering, Chongqing University, Chongqing 400044, China;
3.
3. Key Laboratory of New Materials and Facilities for Rural Renewable Energy, Ministry of Agriculture;College of Mechanical & Electrical Engineer, Henan Agricultural University, Zhengzhou 450002, China

Corresponding author: HE Chao,
Received Date: 24 March 2016
Available Online: 6 May 2016
Fund Project:

Six possible reaction pathways for the thermal degradation of 4-O-methyl-glucuronic acid as a hemicellulose model compound were proposed; the reactants, products, intermediates and trasistion states involved in these reaction pathways were structurally optimized and the related standard kinetic parameters were calculated. The results show that for the thermal degradation of the hemicellulose model compound, 4-O-methyl-glucuronic acid is first converted to catenulate intermediate through a ring-opening reaction with a intramolecular hydrogen transfer, the intermediate is then decomposed, with methanol, glycolaldehyde, 2-hydroxy-3-methoxy-butyl aldehyde acid, glyoxal, 2-hydroxy-butyl aldehyde acid and so on as the major products; the competitive degradation products are formic acid, CO₂, CO, 4-hydroxy-3-vinylmethylketone, methoxyethene and so on. During the thermal degradation of hemicellulose, CO₂ is likely formed through decarboxylation of unsaturated reactants or intermediates, whereas acetic acid is probably produced through the elimination of O-acetyl.
- hemicellulose,
- 4-O-methyl-glucuronic acid,
- thermal degradation mechanism,
- density functional theory
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