Computational exploration of H2S/CH4 mixture separation using acid-functionalized UiO-66(Zr) membrane and composites

doi:10.1016/j.cjche.2015.04.017

Abstract

Abstract: A computational study was firstly performed in this work to examine the applicability of an acid-functionalized metal-organic framework (MOF), UiO-66(Zr)-(COOH)₂, in membrane-based H₂S/CH₄ separation. The results showthat this MOF could be potentially interesting when being used as the pure membrane material for the separation of the mixturewith low H₂S concentration. Further, the performance of 10 different mixed matrixmembranes (MMMs) on the basis of the MOF was predicted by combing the molecular simulation data and the Maxwell permeationmodel. The results indicate that using this MOF as filler particles in MMMs can significantly enhance the permeation performance of pure polymers. The findings obtained in this work may be helpful in facilitating the application of this promising MOF for practical desulfurization process of fuel gas.

Key words: Desulfurization, Metal-organic framework, Membranes, Composites, Molecular simulation

摘要： A computational study was firstly performed in this work to examine the applicability of an acid-functionalized metal-organic framework (MOF), UiO-66(Zr)-(COOH)₂, in membrane-based H₂S/CH₄ separation. The results showthat this MOF could be potentially interesting when being used as the pure membrane material for the separation of the mixturewith low H₂S concentration. Further, the performance of 10 different mixed matrixmembranes (MMMs) on the basis of the MOF was predicted by combing the molecular simulation data and the Maxwell permeationmodel. The results indicate that using this MOF as filler particles in MMMs can significantly enhance the permeation performance of pure polymers. The findings obtained in this work may be helpful in facilitating the application of this promising MOF for practical desulfurization process of fuel gas.

关键词: Desulfurization, Metal-organic framework, Membranes, Composites, Molecular simulation

Shumeng Wang, Dong Wu, Hongliang Huang, Qingyuan Yang, Minman Tong, Dahuan Liu, Chongli Zhong. Computational exploration of H₂S/CH₄ mixture separation using acid-functionalized UiO-66(Zr) membrane and composites[J]. Chin.J.Chem.Eng., 2015, 23(8): 1291-1299.

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Computational exploration of H₂S/CH₄ mixture separation using acid-functionalized UiO-66(Zr) membrane and composites

Computational exploration of H₂S/CH₄ mixture separation using acid-functionalized UiO-66(Zr) membrane and composites

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