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首页> 外文期刊>Separation and Purification Technology >Adsorption of thiophene and benzene in sodium-exchanged MFI- and MOR-type zeolites: A molecular simulation study
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Adsorption of thiophene and benzene in sodium-exchanged MFI- and MOR-type zeolites: A molecular simulation study

机译：钠交换的MFI和MOR型沸石中噻吩和苯的吸附：分子模拟研究

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摘要

The Grand Canonical ensemble Monte Carlo (GCMC) simulations were performed for studying the adsorption of thiophene and benzene in MFI- and MOR-type zeolites with various non-framework sodium atoms and framework aluminum densities. The computed adsorption isotherms are in good agreement with those obtained experimentally. The densities of the sodium and aluminum atoms in zeolite have a large influence on adsorption of thiophene and benzene. The GCMC simulations provide a better understanding of the effect of non-framework sodium atoms on the selective adsorption of binary mixtures of thiophene and benzene by these zeolite structures. The results show that increase of the non-framework sodium density in MFI-type zeolites increasingly blocks the intersections and thereby decreases the selectivity of MFI-type zeolites for adsorption of thiophene. By contrast, increasing the non-framework sodium density in MOR-type zeolites increases the number of sites favorable for adsorption of thiophene.
机译：进行了大正则合奏蒙特卡洛（GCMC）模拟，以研究噻吩和苯在具有各种非骨架钠原子和骨架铝密度的MFI型和MOR型沸石中的吸附。计算的吸附等温线与实验获得的等温线非常吻合。沸石中钠和铝原子的密度对噻吩和苯的吸附影响很大。 GCMC模拟可以更好地理解非骨架钠原子对这些沸石结构选择性吸附噻吩和苯的二元混合物的影响。结果表明，MFI型沸石中非骨架钠密度的增加越来越多地阻碍了相交，从而降低了MFI型沸石对噻吩的吸附选择性。相反，增加MOR型沸石的非骨架钠密度会增加有利于噻吩吸附的位点数量。

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