SCI和EI收录∣中国化工学会会刊

Chin.J.Chem.Eng. ›› 2015, Vol. 23 ›› Issue (8): 1291-1299.DOI: 10.1016/j.cjche.2015.04.017

• SEPARATION SCIENCE AND ENGINEERING • Previous Articles     Next Articles

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

Shumeng Wang1, Dong Wu1,2, Hongliang Huang1, Qingyuan Yang1, Minman Tong1, Dahuan Liu1, Chongli Zhong1   

  1. 1 State Key Laboratory of Organic-inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China;
    2 China Institute of Atomic Energy, Beijing 102413, China
  • Received:2014-11-21 Revised:2015-02-03 Online:2015-09-26 Published:2015-08-28
  • Contact: Qingyuan Yang
  • Supported by:

    Supported by the National Key Basic Research Programof China (2013CB733503), the National Natural Science Foundation of China (21136001, 21276009 and 21322603) and the Program for New Century Excellent Talents in University (NCET-12-0755).

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

Shumeng Wang1, Dong Wu1,2, Hongliang Huang1, Qingyuan Yang1, Minman Tong1, Dahuan Liu1, Chongli Zhong1   

  1. 1 State Key Laboratory of Organic-inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China;
    2 China Institute of Atomic Energy, Beijing 102413, China
  • 通讯作者: Qingyuan Yang
  • 基金资助:

    Supported by the National Key Basic Research Programof China (2013CB733503), the National Natural Science Foundation of China (21136001, 21276009 and 21322603) and the Program for New Century Excellent Talents in University (NCET-12-0755).

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