Ionic Liquid/Metal鈥揙rganic Framework Composites for H2S Removal from Natural Gas: A Computational Exploration

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• 作者：Zhengjie Li ; Yuanlong Xiao ; Wenjuan Xue ; Qingyuan Yang ; Chongli Zhong
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：February 19, 2015
• 年：2015
• 卷：119
• 期：7
• 页码：3674-3683
• 全文大小：594K
• ISSN：1932-7455

文摘

The separation of H₂S/CH₄ mixture was computationally examined in the composites of ionic liquids (ILs) supported on metal鈥搊rganic frameworks (MOFs) at room temperature. Cu-TDPAT was selected as supporter for four types of ILs combined from identical cation [BMIM]⁺ with different anions ([Cl]^{鈭?/sup>, [Tf₂N]鈭?/sup>, [PF₆]鈭?/sup>, and [BF₄]鈭?/sup>). The results show that introducing ILs into Cu-TDPAT can greatly enhance the adsorption affinity toward H₂S compared to the pristine MOF, and the strongest enhancement occurs in the composite containing the anion [Cl]鈭?/sup> with the smallest size. The H₂S/CH₄ adsorption selectivities of each composite are significantly higher than those of the pristine Cu-TDPAT within the pressure range examined, and the selectivity generally shows an increasing trend with increasing the loading of the IL. By further taking the H₂S working capacity into account, this work also reveals that the [BMIM][Cl]/Cu-TDPAT composite exhibits the best separation performance in both VSA and PSA processes. These findings may provide useful information for the design of new promising IL/MOF composites applied for H₂S capture from natural gas.}