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Int. J. Mol. Sci. 2017, 18(11), 2364; doi:10.3390/ijms18112364

A Comprehensive Study on Pyrolysis Mechanism of Substituted β-O-4 Type Lignin Dimers

National Engineering Laboratory for Biomass Power Generation Equipment, North China Electric Power University, Beijing 102206, China
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Received: 14 October 2017 / Revised: 3 November 2017 / Accepted: 5 November 2017 / Published: 9 November 2017
(This article belongs to the Special Issue The Lignin Challenge: Exploring Innovative Applications)
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Abstract

In order to understand the pyrolysis mechanism of β-O-4 type lignin dimers, a pyrolysis model is proposed which considers the effects of functional groups (hydroxyl, hydroxymethyl and methoxyl) on the alkyl side chain and aromatic ring. Furthermore, five specific β-O-4 type lignin dimer model compounds are selected to investigate their integrated pyrolysis mechanism by density functional theory (DFT) methods, to further understand and verify the proposed pyrolysis model. The results indicate that a total of 11 pyrolysis mechanisms, including both concerted mechanisms and homolytic mechanisms, might occur for the initial pyrolysis of the β-O-4 type lignin dimers. Concerted mechanisms are predominant as compared with homolytic mechanisms throughout unimolecular decomposition pathways. The competitiveness of the eleven pyrolysis mechanisms are revealed via different model compounds, and the proposed pyrolysis model is ranked in full consideration of functional groups effects. The proposed pyrolysis model can provide a theoretical basis to predict the reaction pathways and products during the pyrolysis process of β-O-4 type lignin dimers. View Full-Text
Keywords: lignin model compound; β-O-4 linkage; functional group; pyrolysis mechanism; density functional theory lignin model compound; β-O-4 linkage; functional group; pyrolysis mechanism; density functional theory
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Jiang, X.; Lu, Q.; Hu, B.; Liu, J.; Dong, C.; Yang, Y. A Comprehensive Study on Pyrolysis Mechanism of Substituted β-O-4 Type Lignin Dimers. Int. J. Mol. Sci. 2017, 18, 2364.

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