Theoretical study on the pyrolysis mechanism of the lignin dimer model compound catalyzed by alkaline earth metal ions Ca2+ and Mg2+; [碱土金属离子 Ca2+和 Mg2+催化木质素二聚体热解过程的机理研究]

被引：2

作者：

Jiang, Xiaoyan ^{[1
]}

Li, Yiming ^{[1
]}

Tang, Li ^{[1
]}

Du, Xiaojiao ^{[1
]}

Dai, Lanhua ^{[1
]}

Hu, Bin ^{[2
]}

机构：

[1] School of Photoelectric Engineering, Changzhou Institute of Technology, Changzhou

[2] National Engineering Research Center of New Energy Power Generation, North China Electric Power University, Beijing

来源：

Ranliao Huaxue Xuebao/Journal of Fuel Chemistry and Technology | 2024年 / 52卷 / 07期

基金：

中国国家自然科学基金;

关键词：

alkaline earth metal ions; density functional theory; lignin dimer; pyrolysis mechanism; β-O-4; linkage;

D O I：

10.1016/S1872-5813(24)60441-X

中图分类号：

学科分类号：

摘要：

It is essential to investigate the influence of alkaline earth metals on the pyrolysis mechanism and resulting products of lignin to enhance the efficient thermochemical conversion and utilization of lignin or biomass. In this study, the density functional theory method was used to simulate the pyrolytic reaction pathways of a β-O-4 type lignin dimer model compound (1-methoxy-2-(4-methoxyphenethoxy)benzene, mc) affected by alkaline earth metal ions Ca2+ and Mg2+. The computational findings suggest that Ca2+ and Mg2+ tend to combine with the oxygen atom at the Cβ position and the oxygen atom on the methoxy group of the lignin dimer model compound, forming stable complexes that modify the bond lengths of the Cα–Cβ and Cβ–O bonds and affect their pyrolysis energy barriers. During the catalytic pyrolysis process, the presence of Ca2+ and Mg2+ can promote the concerted decomposition reaction, leading to increased production of products like 1-methoxy-4-vinylbenzene, 2-methoxyphenol and catechol. Meanwhile, they can suppress homolytic cleavage reactions of the Cβ–O and Cα–Cβ bonds, thereby hindering the formation of other products such as 1-ethyl-4-methoxybenzene and 2-hydroxybenzaldehyde. © 2024 Science Press. All rights reserved.

引用

页码：959 / 966

页数：7

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