Reaction network database for fast pyrolysis of vanillyl alcohol based on molecular wavefunction descriptorsOA
Lignin pyrolysis is a promising avenue for the sustainable production of high-value phenolic chemicals.Nevertheless,unraveling the intricate radical reaction network remains a major bottleneck to optimizing product selectivity.This work constructs a standardized DFT computational database,which systematically describes the fast pyrolysis of vanillyl alcohol at 823.15 K.The database features out three key components,including primary reaction pathways,thermodynamic energy barriers,and atomic-level electronic fingerprints.Ultimately,the construction of this database not only provides an important reference for data-driven catalyst development,but also lays a theoretical foundation for the precise regulation of lignin depolymerization.
SHI Jingyuan;LI Chenchen;CHENG Xiaoxue;LING Qifan;MU Mao;WANG Shuang;JIANG Ding
School of Energy and Power Engineering,Jiangsu University,Zhenjiang 212013,ChinaSchool of Energy and Power Engineering,Jiangsu University,Zhenjiang 212013,ChinaSchool of Energy and Power Engineering,Jiangsu University,Zhenjiang 212013,ChinaSchool of Energy and Power Engineering,Jiangsu University,Zhenjiang 212013,ChinaSchool of Energy and Power Engineering,Jiangsu University,Zhenjiang 212013,ChinaSchool of Energy and Power Engineering,Jiangsu University,Zhenjiang 212013,ChinaSchool of Energy and Power Engineering,Jiangsu University,Zhenjiang 212013,China
能源科技
ligninvanillyl alcoholpyrolysisphenolsDFT
《燃料化学学报(中英文)》 2026 (7)
P.325-332,8
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