Reaction Network Database for Fast Pyrolysis of Vanillyl Alcohol Based on Molecular Wavefunction Descriptors

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.