• 论文
主办单位:煤炭科学研究总院有限公司、中国煤炭学会学术期刊工作委员会
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
  • Title

    Theoretical study on the pyrolysis mechanism of the lignin dimer model compound catalyzed by alkaline earth metal ions Ca2+ and Mg2+

  • 作者

    蒋晓燕李一鸣汤溧杜晓娇代兰花胡斌

  • Author

    JIANG Xiaoyan;LI Yiming;TANG Li;DU Xiaojiao;DAI Lanhua;HU Bin

  • 单位

    常州工学院 光电工程学院华北电力大学 新能源发电国家工程研究中心

  • Organization
    School of Photoelectric Engineering, Changzhou Institute of Technology
    National Engineering Research Center of New Energy Power Generation, North China Electric Power University
  • 摘要

    本研究采用密度泛函理论方法,对碱土金属离子(Ca2+、Mg2+)作用下的β-O-4型木质素二聚体模型化合物(2-[2-(4-甲氧基苯基)乙氧基]-苯甲醚,mc)的热解反应路径进行了理论计算。计算结果表明,Ca2+和Mg2+会与木质素二聚体模型化合物mc的Cβ位氧原子及甲氧基上的氧原子结合形成稳定的复合物,从而影响Cα−Cβ和Cβ−O的键长和热解反应能垒。在热解过程中,Ca2+和Mg2+会促进协同断裂反应的发生,从而促进产物1-甲氧基-4-乙烯基苯、2-甲氧基苯酚和邻苯二酚的生成;抑制Cα−Cβ键和Cβ−O键的均裂反应,从而抑制产物1-乙基-4-甲氧基苯、2-羟基苯甲醛的生成。

  • Abstract

    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.

  • 关键词

    碱土金属离子木质素二聚体β-O-4连接热解机理密度泛函理论

  • KeyWords

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

  • DOI
  • 引用格式
    蒋晓燕, 李一鸣, 汤溧, 杜晓娇, 代兰花, 胡斌. 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[J]. 燃料化学学报(中英文), 2024, 52(7): 959-966.
  • Citation
    JIANG Xiaoyan, LI Yiming, TANG Li, DU Xiaojiao, DAI Lanhua, HU Bin. Theoretical study on the pyrolysis mechanism of the lignin dimer model compound catalyzed by alkaline earth metal ions Ca2+ and Mg2+[J]. Journal of Fuel Chemistry and Technology, 2024, 52(7): 959-966.
  • 相关文章
  • 图表
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    • The β-O-4 type lignin dimer model compound (mc, 1-methoxy-2-(4-methoxyphenethoxy)benzene)[−]

    图(5) / 表(1)

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