Journal of South China University of Technology(Natural Science) >

2015 , Vol. 43 >Issue 6: 22 - 29,36

DOI: https://doi.org/10.3969/j.issn.1000-565X.2015.06.004

Chemistry & Chemical Engineering

Theoretical Investigation into Pyrolysis Behaviors of α-O-4 Lignin Dimer

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  • State Key Laboratory of Pulp and Paper Engineering，South China University of Technology，Guangzhou 510640，Guangdong，China
武书彬(1965-)，男，教授，博士生导师，主要从事植物纤维类生物质化学结构、植物纤维类生物质转化为清洁能 源和化工原料等的研究．

Received date: 2014-03-10

  Revised date: 2014-05-28

  Online published: 2015-05-04

Supported by

Supported by the National Program on Key Basic Ｒesearch Project of China(2013CB228101)and the National Natural Science Foundation of China(31270635，21176095)

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Abstract

In order to reveal the depolymerization mechanism of α-O-4 linkages in lignin during the process of py-rolysis，phenolglycerol-α-phenyl ether is selected as the α-O-4 lignin dimer mold compound，and its pyrolysis behaviors at 773K and 101kPa are simulated according to the density functional theory (DFT)． Then，the enthalpy changes of each step are calculated． It is found that the dimer pyrolysis starts from the dissociations of Cα —O and Cα —Cβ bonds． According to the thermodynamics possibility，the following pyrolysis is designed into differentpaths，and the final pyrolytic products are found to contain small molecule compounds (methanol，ethanol，ethylene glycol and ethylene oxide)，phenol and para-substituted phenols (p-methyl phenol，p-ethyl phenol and p-hydroxybenzyl alcohol)，benzene and substituted benzene (benzyl alcohol)． In all these phenolic compounds，p-methyl phenol and p-ethyl phenol are the most possible products，which are followed by phenol． In addition，the pyrolysis behaviors of α-O-4 and β-O-4 lignin dimers are compared． The results show that all the differences between the two lignin dimers are attributed to their different structures．

Key words： lignin dimer; pyrolysis; density functional theory; α-O-4 linkage

Cite this article

Wu Shu-bin Liu Chao Deng Yu-bin . Theoretical Investigation into Pyrolysis Behaviors of α-O-4 Lignin Dimer[J]. Journal of South China University of Technology(Natural Science), 2015 , 43(6) : 22 -29,36 . DOI: 10.3969/j.issn.1000-565X.2015.06.004

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