Theoretical study on the pyrolysis mechanism of the lignin dimer model compound catalyzed by alkaline earth metal ions Ca<sup>2+</sup> and Mg<sup>2+</sup>

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

doi:10.1016/S1872-5813(24)60441-X

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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. doi: 10.1016/S1872-5813(24)60441-X

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. doi: 10.1016/S1872-5813(24)60441-X

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. doi: 10.1016/S1872-5813(24)60441-X

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

doi: 10.1016/S1872-5813(24)60441-X

JIANG Xiaoyan^{1
,
,},
LI Yiming^1
,,
TANG Li^1
,,
DU Xiaojiao^1
,,
DAI Lanhua^1
,,
HU Bin^2
,

1.
School of Photoelectric Engineering, Changzhou Institute of Technology, Changzhou 213032, China
2.
National Engineering Research Center of New Energy Power Generation, North China Electric Power University, Beijing 102206, China

Funds: The project was supported by National Natural Science Foundation of China (52206232), Jiangsu Agricultural Science and Technology Innovation Fund (CX(23)3049) and Key University Science Research Project of Jiangsu province (21KJA610001).

More Information

Corresponding author: Tel: 0519-88510354, E-mail: jiangxy@czust.edu.cnTel: 0519-88510354, E-mail: jiangxy@czust.edu.cn
Received Date: 2023-12-29
Accepted Date: 2024-02-26
Rev Recd Date: 2024-02-04

Available Online: 2024-03-30

Abstract

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 C_β 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 C_α–C_β and C_β–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 C_β–O and C_α–C_β bonds, thereby hindering the formation of other products such as 1-ethyl-4-methoxybenzene and 2-hydroxybenzaldehyde.
- alkaline earth metal ions,
- lignin dimer,
- β-O-4 linkage,
- pyrolysis mechanism,
- density functional theory

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References(21)

References

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