Design and synthesis of SO3H-based ionic liquids for direct catalytic conversion of straw to levulinic acid

The utilization of ionic liquids (ILs) in the conversion of lignocellulose to levulinic acid (LA) is a significant pathway in the field of bio-refinery. In this study, a series of sulfonic-based ILs with elongated alkyl chains were synthesized using density functional theory. These ILs were then utilized for the conversion of straw into LA in a single reaction vessel. The yield of LA was compared between a single solvent (water) and a biphasic system comprising water and methyl isobutyl ketone (MIBK). Among the investigated ILs, [C3SO3HEim]Cl exhibited a higher yield of LA, reaching up to 11.3 wt% in the aqueous phase and 17.8 wt% in the MIBK-water biphasic system. Furthermore, [C3SO3HEim]Cl displayed a high catalytic efficiency (90.4%) and a yield of LA (16.3 wt%) after 5 cycles. These findings suggest that the elongation of alkyl side chains in ILs enhances the solubility of cellulose and increases the yield of LA. The MIBK-water biphasic system promotes the rehydration of hydroxymethylfurfural (HMF) and reduces the residence time of LA in the aqueous phase, thereby optimizing its yield. This innovative approach involving ILs and the MIBK-water biphasic system presents a novel perspective for the production of LA from biomass. [Display omitted] •Levulinic acid was directly produced from straw biomass using ionic liquid.•The experimental design adopts the combination of molecular simulation and experiments.•The yield of levulinic acid was improved by using the Water-MIBK two-phase system.•The prepared ionic liquid can be reused multiple times in the reaction system.