期刊
RENEWABLE ENERGY
卷 163, 期 -, 页码 1831-1837出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.renene.2020.10.094
关键词
Lignin model compounds; Density functional theory; Fukui function; Average local ionization energy; Kinetic
资金
- National Key R&D Program of China [2018YFB0604602]
- National Natural Science Foundation of China [21676292, 21978317]
- Qing Lan Project
- Priority Academic Program Development of Jiangsu Higher Education Institutions
- Foundation of State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering [2020-KF-24]
In this study, the cleavage mechanism of C-O bonds in lignin dimers was investigated using density functional theory (DFT) calculation. The most probable reaction site involving hydrogen free radicals was predicted using the Fukui function, with O atoms in lignin dimers identified as the main reaction site due to their large f (0) values.
Deep insight of reaction mechanism in lignin model compounds is helpful to achieve the directed depolymerization of lignin or biomass to chemicals or fuels. In this study, the density functional theory (DFT) calculation was employed to investigate the cleavage mechanism of the C-O bonds in lignin di-mers. Additionally, the intrinsic chemical reactivity of molecular in term of the Fukui function was applied to predict the most probable sites which react with hydrogen free radicals (H center dot). It was found that the O atoms in lignin dimers are the most reaction site involving H center dot because of the large f (0). By this method, the most rational path from a series of reaction paths was screen out. Apart from the Fukui function, the average local ionization energy (ALIE) was analyzed to prove the reliability of Fukui function. The kinetic analysis of the reaction path was performed to further understand the impact of temperature on the reaction rate constant (KTST). It is observed that benzyl phenyl ether (BPE) with higher KTST could be easily cleaved because of the relatively low energy barrier. (C) 2020 Elsevier Ltd. All rights reserved.
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