In this study, the possible catalytic mechanisms of potassium salts on lignin pyrolysis was investigated with two β-O-4 type lignin model dimers with different oxygen functional groups on C_α using density functional theory (DFT) calculations. It was found that potassium salts (such as KOH and K₂CO₃) can react with phenol hydroxyl in lignin to form organic-K and further catalyze pyrolysis progress. Through this catalytic mechanism, potassium salts promoted the removal of C_α on specific intermediates and the demethylation of methoxy groups during β-O-4 type lignin pyrolysis, promoted the decomposition of intermediates, and facilitated the formation of phenol and CO₂.

在这项研究中，在热解木素钾盐的可能的催化机制与两种β-O-4型木质素与第C不同的氧官能团模型二聚体研究_α使用密度泛函理论（DFT）计算。已发现钾盐（如KOH和K ₂ CO ₃）可与木质素中的酚羟基反应形成有机K，并进一步催化热解过程。通过这种催化机制，钾盐促进了除去的C _α β-O-4型中的特定中间体和甲氧基的脱甲基化的木质素热解，促进了中间体的分解，并促进苯酚和CO的形成，₂。