关键词: 丙三醇, 密度泛函理论, 热裂解, 羰基化合物

Abstract:

This paper reports the use of density functional theory (DFT) for exploring the thermodynamic and kinetic properties of bond dissociation reaction and transition state reaction and the subsequent prediction of pyrolysis pathways. Major products such as formaldehyde, acetaldehyde and acrolein were observed during the dehydration reaction of glycerol. The activation energy of dehydration reaction was in the range of 53.64 kcal/mol to 64.98 kcal/mol. The pyrolysis mechanism of glycerol was applied for 1,2-propanediol and 1,3-propanediol, and it was deduced that the major products were propionaldehyde, acetone and acetaldehyde for 1,2-propanediol pyrolysis and formaldehyde, acetaldehyde and acrolein for 1,3-propanediol pyrolysis. The activation energy of propanediol was in the range of 50 kcal/mol to 60 kcal/mol. These experimental data were in a close agreement with previously reported results of theoretical derivation.

Key words: glycerol, density functional theory, pyrolysis, carbonyl compound