Dedecker Kevin, Drobek Martin, Julbe Anne
Institut Européen des Membranes (IEM), CNRS, ENSCM, Univ Montpellier, Place Eugène Bataillon, 34095 Montpellier, France.
Molecules. 2024 Dec 10;29(24):5825. doi: 10.3390/molecules29245825.
This study explores Zeolitic Imidazolate Frameworks (ZIFs) as promising materials for adsorbing alcohol vapors, one of the main contributors to air quality deterioration and adverse health effects. Indeed, this sub-class of Metal-Organic Frameworks (MOFs) offers a promising alternative to conventional adsorbents like zeolites and activated carbons for air purification. Specifically, this investigation focuses on ZIF-8_Br, a brominated version of ZIF-8_CH, to evaluate its ability to capture aliphatic alcohols at lower partial pressures. The adsorption properties have been investigated using both experimental and computational methods combining Density Functional Theory and Grand Canonical Monte Carlo simulations. The Ideal Adsorbed Solution Theory (IAST) has been used to assess the material selectivity in the presence of binary equimolar alcohol mixtures. Compared to ZIF-8_CH, the brominated analog has been shown to feature a higher affinity for alcohols, a property that could be advantageously exploited in environmental remediation or in the development of membranes for alcohol vapor sensors.
本研究探索了沸石咪唑酯骨架材料（ZIFs）作为吸附酒精蒸汽的有前景的材料，酒精蒸汽是空气质量恶化和健康不良影响的主要促成因素之一。事实上，这种金属有机骨架材料（MOFs）的子类为空气净化提供了一种有前景的替代传统吸附剂（如沸石和活性炭）的材料。具体而言，本研究聚焦于ZIF-8_Br，它是ZIF-8_CH的溴化版本，以评估其在较低分压下捕获脂肪醇的能力。采用了结合密度泛函理论和巨正则蒙特卡罗模拟的实验和计算方法来研究其吸附性能。理想吸附溶液理论（IAST）已被用于评估在二元等摩尔酒精混合物存在下材料的选择性。与ZIF-8_CH相比，溴化类似物对酒精表现出更高的亲和力，这一特性可在环境修复或酒精蒸汽传感器膜的开发中得到有利应用。
