期刊
CHEMICAL PHYSICS LETTERS
卷 723, 期 -, 页码 175-181出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2019.03.047
关键词
Density functional theory; Biomass conversion; Imidazolium-based ionic liquid; 5-Hydroxymethylfurfural; Reaction mechanism
资金
- PhD Research Startup Foundation of Shanxi Agricultural University, China [2017YJ37]
- Excellent PhD Award to Work in Shanxi Province of China [SXYBKY201724]
- National Natural Science Foundation of China [21773139]
DFT calculations have been performed to gain insight into the mechanism of production 5-hydroxymethylfurfural (HMF) from fructose catalyzed by a representative imidazolium-based ionic liquid (IL), 1-butyl-3-methyl-imidazolium bromide ([BMIM]Br). The overall barrier of the catalytic conversion is found to be 41.5 kcal/mol, which is in contrast to 75.6 kcal/mol located in previous literature. Different from the mechanism proposed in the literature, which Br anion of IL interacts with the hydroxyl group of the substrate via H-bonding to induce the dehydration process, while cation of IL acts as a spectator, the present calculations emphasize the collaboration of cation and anion of IL.
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