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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Understanding Aluminum Location and Non-framework Ions Effects on Alkane Adsorption in Aluminosilicates: A Molecular Simulation Study
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Understanding Aluminum Location and Non-framework Ions Effects on Alkane Adsorption in Aluminosilicates: A Molecular Simulation Study

机译：了解铝的位置和非骨架离子对铝硅酸盐中烷烃吸附的影响：分子模拟研究

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摘要

In our previous work, a computational method to characterize framework aluminum in aluminosilicates was proposed (Garcia-Perez, E., et al. Angew. Chem., Int. Ed. 2007, 46, 276). In this work, the method was adopted to identify the most likely positions of aluminum in TON, FER, and MOR zeolites and to understand their different adsorption behaviors in detail. The simulations show that the location of aluminum affects the positions of the ions, and thus influences the adsorption. With the determined structures, the effects of non-framework ions on the adsorption behaviors of alkanes in these zeolites were studied systematically and the relations of the macroscopic adsorption behaviors of alkanes to their microscopic structures were elucidated. The results provided a better understanding of the influences of the position and density of aluminum on adsorption in zeolites from a microscopic level that may guide the future rational synthesis of new structures.
机译：在我们之前的工作中，提出了一种计算方法来表征铝硅酸盐中的骨架铝（Garcia-Perez，E.等人，Angew。Chem。，Int。Ed。2007，46，276）。在这项工作中，采用该方法来确定铝在TON，FER和MOR沸石中最可能的位置，并详细了解它们的不同吸附行为。模拟表明，铝的位置会影响离子的位置，从而影响吸附。通过确定结构，系统地研究了非骨架离子对这些沸石中烷烃吸附行为的影响，阐明了烷烃宏观吸附行为与其微观结构的关系。结果从微观层面更好地理解了铝的位置和密度对沸石吸附的影响，这可能会指导未来新结构的合理合成。

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