Abstract In this work, a grand canonical Monte Carlo (GCMC) simulation was performed to evaluate the performance of three types of modifications on the adsorption isotherms of pristine and modified crystal structures of two metal organic frameworks (MOFs) of Zn-MOF-74 and Zn-IRMOF-13. These modifications were: (i) doping by nickel and magnesium ions, (ii) functionalization with OH, CH3, and NH2 groups, and (iii) ion exchange with magnesium and copper ions. The CO2 working capacity, CO2/N2 selectivity, and selection parameters of each pristine and modified structures was calculated. The results showed that among all of modified structures, the copper ion exchange modification of Zn-MOF-74 has the largest selection parameter of 2858 and 250, and this modification can increase the selection parameters by 590 and 455% than the pristine structure, in the pressure ranges of 10–100 kPa, and 100–1000 kPa, respectively. Therefore, among all of structure modifications studied in this work, the adsorbent structure modification with copper ion exchange and the application of Cu-MOF-74 is the most appropriate for both vacuum and pressure swing adsorption processes.

中文翻译：

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吸附结构掺杂、功能化和离子交换在变压吸附中应用的计算比较

摘要 在这项工作中，进行了盛大经典蒙特卡罗 (GCMC) 模拟以评估三种类型的改性对 Zn-MOF-74 和 Zn-MOF-74 的两种金属有机骨架 (MOF) 的原始和改性晶体结构的吸附等温线的性能。 Zn-IRMOF-13。这些修改是：(i) 用镍和镁离子掺杂，(ii) 用 OH、CH3 和 NH2 基团进行功能​​化，以及 (iii) 用镁和铜离子进行离子交换。计算了每种原始结构和改性结构的 CO2 工作容量、CO2/N2 选择性和选择参数。结果表明，在所有改性结构中，Zn-MOF-74的铜离子交换改性选择参数最大，分别为2858和250，与原始结构相比，该改性可提高590%和455%的选择参数，压力范围分别为 10-100 kPa 和 100-1000 kPa。因此，在本工作研究的所有结构改性中，铜离子交换吸附剂结构改性和 Cu-MOF-74 的应用最适合真空和变压吸附过程。