Norma Tiempos-Flores, Oscar I. Arillo-Flores, Eugenio Hernández-Fernández, Victor M. Ovando-Medina, Marco A. Garza Navarro, Sandra Pioquinto-Garcia, Nancy Elizabeth Dávila Guzmán
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引用次数: 0
摘要
生物燃料在减少碳排放和提高能源可持续性方面具有巨大潜力，但其高效提纯仍是一项重大挑战。在本研究中，研究了疏水性唑基咪唑酸盐框架 ZIF-71(ClBr)-SE在从单组分和三元组分体系（丙酮、丁醇和乙醇）中吸附分离丁醇方面的性能，并与 ZIF-8 和 ZIF-71 进行了比较。包括 XRD、SEM、BET、TGA 和 DVS 在内的理化表征技术证实，改性 ZIF-71 具有疏水性，与 ZIF-71 结构相同，并且比表面积更大。水溶液中的吸附测试表明，ZIF-71(ClBr)-SE 对丙酮的亲和力出乎意料地高于对丁醇的亲和力。DFT 分子模拟深入揭示了溶质与 ZIF 的相互作用，突出了 ZIF 相互作用的优先位置。
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.
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