燃料化学学报（中英文）2025，Vol.53Issue(9)：1385-1398,14.DOI:10.1016/S1872-5813(25)60540-8
α-D-半乳糖热解形成糠醛和呋喃的机理研究
Investigation into the pyrolysis mechanism of α-D-galactose to furfural and furan
摘要
Abstract
In this study,the density functional theory calculations were utilized to reveal the formation mechanisms and pathways of the significant products from α-D-galactose(the model compound of hemicellulose)pyrolysis.For the two main pyrolysis products,furan and furfural,21 possible detailed reaction pathways were discussed for each product based on the concerted reaction mechanism.The results indicated that the energy barrier for the ring-opening reaction was the lowest at 190.07 kJ/mol in the initial reaction steps of α-D-galactose.The dominant pathway for the formation of furfural from α-D-galactose involves sequential ring-opening,isomerization,hemiacetal formation,two-step dehydration,and combined de-aldehyde and dehydration reactions,with an energy barrier of 291.53 kJ/mol.For furan,two highly competitive dominant pathways were identified,with energy barriers of 287.21 and 288.51 kJ/mol,respectively.In the former pathway,the small molecule volatiles formed are glycolic acid and water.While in the latter pathway,they are formic acid,formaldehyde,and water.In summary,this study could provide an in-depth understanding of the formation mechanisms of furan and furfural during the pyrolysis of α-D-galactose,which is helpful for better design,optimization,and control of biomass conversion.关键词
热解机理/α-D-半乳糖/密度泛函理论Key words
pyrolysis mechanism/α-D-galactose/density functional theory分类
能源科技引用本文复制引用
陈鹤铭,段君瑞,尹仕成,纪杰,陆嘉..α-D-半乳糖热解形成糠醛和呋喃的机理研究[J].燃料化学学报（中英文）,2025,53(9):1385-1398,14.基金项目
The project was supported by National Natural Science Foundation of China(52306173)and the China Tobacco Anhui Industrial Corporation(2022165).国家自然科学基金(52306173)和安徽中烟工业有限责任公司科技项目(2022165)资助 （52306173）
