Unveiling the impact of enhanced hydrophobicity of ZIF-71 on butanol purification: insights from experimental and molecular simulations.

Biofuels offer significant potential for reducing carbon emissions and enhancing energy sustainability, but their efficient purification remains a significant challenge. In this study, the performance of a hydrophobic zeolitic imidazolate framework, ZIF-71(ClBr)-SE, in the adsorptive separation of butanol from single- and ternary-component systems (acetone, butanol, and ethanol) was investigated and compared with ZIF-8 and ZIF-71. Physicochemical characterization techniques, including XRD, SEM, BET, TGA, and DVS, confirmed that the modified ZIF-71 is hydrophobic, isostructural with ZIF-71, and has a higher surface area. Adsorption tests in aqueous solutions revealed that ZIF-71(ClBr)-SE unexpectedly showed a higher affinity for acetone over butanol. DFT molecular simulations provided insights into solute-ZIF interactions, highlighting preferential sites for ZIF interaction.