Theoretical investigation on pyrolysis mechanism of glycerol

► Glycerol was selected as a model compound for carbohydrate. ► Pyrolysis mechanisms were studied via Quantum Chemistry Calculation base on DFT. ► C-2 of glycerol preferred to be aldehyde group carbon atom in produced acetaldehyde. ► Cyclic Grob Fragmentation was the most possible channel for glycerol pyrolysis. ► Rate constant for the most possible channel was 2.29 × 102 s−1 at 1000 K.