Computational study on pyrolysis mechanism of β-5 linked lignin dimers
Lignin is a highly complex amorphous three-dimensional network polymer connected by C—O bond and C—C bond. Understanding the bond cleavage mechanism during lignin pyrolysis is crucial for advancing efficient pyrolysis technology, as it serves as a significant avenue to harness lignin′s potential. In...
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Editorial Office of Energy Environmental Protection
2024-04-01
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| Series: | 能源环境保护 |
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| Online Access: | https://eep1987.com/en/article/4869 |
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| author | LI Wentao GAO Lijuan ZHOU Guanzheng CHAI Baohua WANG Meijing HU Bin* LIU Ji LU Qiang |
| author_facet | LI Wentao GAO Lijuan ZHOU Guanzheng CHAI Baohua WANG Meijing HU Bin* LIU Ji LU Qiang |
| author_sort | LI Wentao |
| collection | DOAJ |
| description | Lignin is a highly complex amorphous three-dimensional network polymer connected by C—O bond and C—C bond. Understanding the bond cleavage mechanism during lignin pyrolysis is crucial for advancing efficient pyrolysis technology, as it serves as a significant avenue to harness lignin′s potential. In this paper, the density functional theory method was employed to investigate the process of alignin dimer model compound that contains β-5 linkages. The calculation results show that the most likely initial reaction is the five-membered ring-opening reaction between benzene rings, in which the bond dissociation energies (BDEs) of the Cα—O bond and Cα—Cβ bond are 163.9 kJ/ mol and 212.9kJ/ mol, respectively. These reactions are the main ring-opening reactions. By comparing the cleavage of β-5 linkages among the dimers that carry methyl, methoxy, hydroxyl, n-propyl, and other branched chains, it is found that the BDEs of the Cα—O bond and Cα—Cβ bond are at a minimum when hydroxyl, propyl, and hydroxymethyl groups are attached to the two benzene rings and the five-membered ring, respectively. Homolytic cleavage of the Cα—O bond is always the initial reaction, and the continuous fracture of the Cα—O and Cα—Cβ bonds is the main path to break the five-membered ring. |
| format | Article |
| id | doaj-art-453bf10efe674db5bb8686863415997c |
| institution | DOAJ |
| issn | 2097-4183 |
| language | zho |
| publishDate | 2024-04-01 |
| publisher | Editorial Office of Energy Environmental Protection |
| record_format | Article |
| series | 能源环境保护 |
| spelling | doaj-art-453bf10efe674db5bb8686863415997c2025-08-20T02:53:34ZzhoEditorial Office of Energy Environmental Protection能源环境保护2097-41832024-04-0138220821410.20078/j.eep.20240104Computational study on pyrolysis mechanism of β-5 linked lignin dimersLI Wentao0GAO Lijuan1ZHOU Guanzheng2CHAI Baohua3WANG Meijing4HU Bin*5LIU Ji6LU Qiang71. Power China Northwest Engineering Corporation Limited; 2. National Engineering Research Center of New Energy Power Generation, North China Electric Power UniversityPower China Northwest Engineering Corporation LimitedNational Engineering Research Center of New Energy Power Generation, North China Electric Power UniversityPower China Northwest Engineering Corporation LimitedPower China Northwest Engineering Corporation LimitedNational Engineering Research Center of New Energy Power Generation, North China Electric Power UniversityNational Engineering Research Center of New Energy Power Generation, North China Electric Power UniversityNational Engineering Research Center of New Energy Power Generation, North China Electric Power UniversityLignin is a highly complex amorphous three-dimensional network polymer connected by C—O bond and C—C bond. Understanding the bond cleavage mechanism during lignin pyrolysis is crucial for advancing efficient pyrolysis technology, as it serves as a significant avenue to harness lignin′s potential. In this paper, the density functional theory method was employed to investigate the process of alignin dimer model compound that contains β-5 linkages. The calculation results show that the most likely initial reaction is the five-membered ring-opening reaction between benzene rings, in which the bond dissociation energies (BDEs) of the Cα—O bond and Cα—Cβ bond are 163.9 kJ/ mol and 212.9kJ/ mol, respectively. These reactions are the main ring-opening reactions. By comparing the cleavage of β-5 linkages among the dimers that carry methyl, methoxy, hydroxyl, n-propyl, and other branched chains, it is found that the BDEs of the Cα—O bond and Cα—Cβ bond are at a minimum when hydroxyl, propyl, and hydroxymethyl groups are attached to the two benzene rings and the five-membered ring, respectively. Homolytic cleavage of the Cα—O bond is always the initial reaction, and the continuous fracture of the Cα—O and Cα—Cβ bonds is the main path to break the five-membered ring.https://eep1987.com/en/article/4869ligninβ-5 linkagedensity functional theorymodel compoundspyrolysis mechanism |
| spellingShingle | LI Wentao GAO Lijuan ZHOU Guanzheng CHAI Baohua WANG Meijing HU Bin* LIU Ji LU Qiang Computational study on pyrolysis mechanism of β-5 linked lignin dimers 能源环境保护 lignin β-5 linkage density functional theory model compounds pyrolysis mechanism |
| title | Computational study on pyrolysis mechanism of β-5 linked lignin dimers |
| title_full | Computational study on pyrolysis mechanism of β-5 linked lignin dimers |
| title_fullStr | Computational study on pyrolysis mechanism of β-5 linked lignin dimers |
| title_full_unstemmed | Computational study on pyrolysis mechanism of β-5 linked lignin dimers |
| title_short | Computational study on pyrolysis mechanism of β-5 linked lignin dimers |
| title_sort | computational study on pyrolysis mechanism of β 5 linked lignin dimers |
| topic | lignin β-5 linkage density functional theory model compounds pyrolysis mechanism |
| url | https://eep1987.com/en/article/4869 |
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