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Chemistry and Industry of Forest Products ›› 2017, Vol. 37 ›› Issue (1): 43-53.doi: 10.3969/j.issn.0253-2417.2017.01.006

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Pyrolytic Dehydration Reactions of β-D-Glucopyranose Catalyzed by Phosphoric Acid Using Density Functional Theory

HU Bin, LU Qiang, JIANG Xiaoyan, ZHANG Zhenxi, DONG Changqing   

  1. National Engineering Laboratory for Biomass Power Generation Equipment, North China Electric Power University, Beijing 102206, China
  • Received:2016-07-31 Online:2017-02-25 Published:2017-02-25

Abstract: In order to investigate the catalytic mechanism that the dehydration reactions will be promoted by phosphoric acid in pyrolysis process, β-D-glucopyranose is selected as the model compound of cellulose, and the mechanism of pyrolytic dehydration reactions catalyzed by phosphoric acid is investigated using density functional theory method. The results indicate that during catalytic pyrolysis process, β-D-glucopyranose and phosphoric acid will interact to form several possible reaction complexes through hydrogen bonds. Different reaction complexes can initiate different 1,2-dehydration and 1,3-dehydration reactions of β-D-glucopyranose. Compared with the non-catalytic process, the activation energies of dehydration reactions decrease greatly in the phosphoric acid catalyzed process. The activation energies decrease by 79-129 kJ/mol for the eight 1,2-dehydration reactions, and 28~60 kJ/mol for the two 1,3-dehydration reactions. In addition, 1,2-dehydration is easier to occur than 1,3-dehydration in the catalytic process. And the 1,2-dehydration at 4-OH+3-H, 1-OH+2-H and 3-OH+2-H/4-H sites are predominant in the catalytic pyrolysis process.

Key words: catalytic pyrolysis, phosphoric acid, dehydration reactions, cellulose, glucose, density functional theory

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