2026-10-12T17:06:10Z https://www.scidb.cn/oai

10.57760/sciencedb.j00124.00456 2026-06-23T19:35:02Z

2026-06-23 Reaction Network Database for Fast Pyrolysis of Vanillyl Alcohol Based on Molecular Wavefunction Descriptors doi:10.57760/sciencedb.j00124.00456 en Lignin pyrolysis stands out as a promising avenue for the sustainable production of high-value phenolic chemicals. Nevertheless, unraveling the intricate radical reaction network remains a major bottleneck for optimizing product selectivity. This work constructs a standardized DFT computational database. This dataset systematically maps the fast pyrolysis of vanillyl alcohol at 823.15 K. It features three key components: primary reaction pathways, thermodynamic energy barriers, and atomic-level electronic fingerprints. Ultimately, these insights pave the way for data-driven catalyst discovery and provide a theoretical basis for precise control of lignin depolymerization. lignin; vanillyl alcohol; pyrolysis; phenols; dft Shi Jingyuan Li Chenchen Cheng Xiaoxue Ling Qifan Mu Mao Wang Shuang Jiang Ding PUBLIC https://mit-license.org dataset Science Data Bank