基于量子化学理论的热解温度对木质素二聚体热解产物分布的影响

doi:10.11896/cldb.19010216

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Abstract In order to explore the influence of pyrolysis temperature on the distribution of pyrolysis products of lignin, the theoretical calculations of two main pyrolysis reactions in the pyrolysis process of β-O-4 lignin dimer were carried out for each step at different pyrolysis temperatures by density functional theory B3LYP/6-31G (d,p). The energy gradients of reactants, products, intermediates and transition states for each reaction pathway were optimized, and vibration frequencies of which were calculated at different temperatures. The influence of pyrolysis temperature on the distribution of pyrolysis products was analyzed based on the variation of kinetics and thermodynamics parameters. The calculation results showed that the reaction after the cleavage of C_β-O bond was the main reaction. When the pyrolysis temperature was below 700 K, the main products of the reaction were compounds 4, 7, 15 and small molecules including formaldehyde and ethylene, while the proportions of compounds 10, 11, 13, 14 and CO in the product were relatively low. When the pyrolysis temperature was higher than 700 K, the proportions of compound 15 and ethylene increased continuously, which were still the main products. At the same time, the proportions of compound 7 and formaldehyde decreased, while the proportions of compounds 10, 11 and CO increased. The cleavage reaction of C_α-C_β bond was the main competing reaction. With the increasing pyrolysis temperature, the proportions of the main products including compound 4 and acetaldehyde increased continuously, the proportions of chemical 20 and CO decreased obviously, and the proportions of compound 25 and formaldehyde in the products changed a little.

Key words： lignin pyrolysis temperature distribution of pyrolysis products density functional theory

Published: 12 March 2020

CLC number:	TK6
	O642

Fund:This work was financially supported by the National Natural Science Foundation Youth Fund of China (51706022), the Natural Science Foundation Youth Fund of Hunan Province of China (2018JJ3545), the Natural Science Foundation of Hunan Province of China (2018JJ2442).

About author:: Zhengwen Hereceived his bachelor's degree in July 2017 from Lanzhou Jiaotong University in engineering. He has studied for a master's degree in engineering at Changsha University of Science and Technology since September 2018, focusing on the research of biomass pyrolysis and gasification; Hong Tian, associate professor of Changsha University of Science and Technology, master's tutor, has gradua-ted from Northeastern University since 2007 and has been teaching and researching at the School of Energy and Power Engineering at Changsha University of Scie-nce and Technology. She has published more than 50 papers in academic journals at home and abroad, and applied for and authorized 2 invention patents. Her research interests include biomass/coal pyrolysis, gasification and combustion. She has presided over 2 National Natural Science Fund Projects and 5 provincial and ministerial level projects. As the main researcher, she participated in the completion of 4 National Natural Science Funds, more than 10 provincial-level scientific research projects, and won the second prize of Hunan Science and Technology Award. She has won the third prize of the National College Student Energy Conservation and Emission Reduction Social Practice and Technology Competition (instructor), and has trained 5 masters and over 50 undergraduates.

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	HE Zhengwen
	TIAN Hong
	HUANG Zhangjun
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HE Zhengwen,TIAN Hong,HUANG Zhangjun, et al. Influence of Pyrolysis Temperature on the Distribution of Pyrolysis Products of Lignin Dimer Based on Quantum Chemistry Theory[J]. Materials Reports, 2020, 34(6): 6180-6185.

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http://www.mater-rep.com/EN/10.11896/cldb.19010216 OR http://www.mater-rep.com/EN/Y2020/V34/I6/6180

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