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首页> 外文期刊>ACS applied materials & interfaces >Acetylene Storage and Separation Using Metal-Organic Frameworks with Open Metal Sites
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Acetylene Storage and Separation Using Metal-Organic Frameworks with Open Metal Sites

机译：乙炔储存和分离使用金属有机框架与开放金属位点

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摘要

Efficient separation and storage of gas streams involving light hydrocarbons is essential for industrial applications. These hydrocarbons are widely used as energy resources and/or chemical raw materials in various chemical reactions. Here, we focus on the separation of acetylene from methane and carbon dioxide. The separation of acetylene from carbon dioxide is, in particular, challenging due to the similar kinetic diameters and boiling points of the molecules. In recent years, considerable progress has been made in adsorption-based separations using porous metal-organic frameworks (MOFs). Most reported studies are experimental. We present a computational study on these gas separations using a variety of MOFs. This allows investigation of the competitive gas adsorption, which is experimentally challenging, as well as understanding the adsorption mechanisms at the molecular level, which in turn allows further experimental MOF design for this application. MOFs with open metal sites, and particularly Fe-MOF-74, seem to be good for this separation, with a trade-off between physical adsorption capacity and selectivity. Based on experimental single-adsorption isotherms at various temperatures, we developed and validated a specific parameterization to account for the interactions of the olefin with the open metal sites. In addition to volumetric and calorimetric adsorption, we comprehensively investigate the characteristics of the interaction between the MOFs and the guest molecules in terms of binding sites and density profiles. The overall agreement of our simulated results with experimental data for pure components points to the reliability of the models and methods to successfully predict the separation of mixtures.
机译：有效的分离和携带轻质烃的气流的储存对于工业应用至关重要。这些烃广泛用作各种化学反应中的能量资源和/或化学原料。在这里，我们专注于将乙炔从甲烷和二氧化碳分离。乙炔从二氧化碳的分离尤其是由于分子的类似的动力学直径和沸点而挑战。近年来，使用多孔金属 - 有机框架（MOF）的基于吸附的分离进行了相当大的进展。大多数报告的研究是实验性的。我们使用各种MOF来提出这些气体分离的计算研究。这允许调查具有实验挑战的竞争气体吸附，并理解分子水平的吸附机制，这反过来允许进一步的实验MOF设计进行本申请。具有开放式金属位点的MOF，特别是Fe-Mof-74，似乎有利于这种分离，物理吸附能力与选择性之间的权衡。基于各种温度的实验单吸附等温线，我们开发并验证了特定的参数化，以考虑烯烃与开放金属位点的相互作用。除了体积和量热吸附之外，我们在结合位点和密度谱方面全面研究了MOF和客体分子之间的相互作用的特征。我们的模拟结果的总体同意与纯组件的实验数据指向模型和方法的可靠性，以成功预测混合物的分离。

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