Computational exploration of H_2S/CH_4 mixture separation using acid-functionalized UiO-66(Zr) membrane and composites  

羧酸改性的UiO-66(Zr)膜用于硫化氢/甲烷混合物分离的计算研究（英文）

作　　者：王舒萌 吴栋 黄宏亮 阳庆元 童敏曼 刘大欢 仲崇立 

机构地区：[1]State Key Laboratory of Organic–inorganic Composites,Beijing University of Chemical Technology [2]China Institute of Atomic Energy

出　　处：《Chinese Journal of Chemical Engineering》2015年第8期1291-1299,共9页中国化学工程学报（英文版）

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

摘　　要：A computational study was firstly performed in this work to examine the applicability of an acid-functionalized metal-organic framework(MOF), Ui O-66(Zr)-(COOH)2, in membrane-based H2S/CH4 separation. The results show that this MOF could be potentially interesting when being used as the pure membrane material for the separation of the mixture with low H2 S concentration. Further, the performance of 10 different mixed matrix membranes(MMMs) on the basis of the MOF was predicted by combing the molecular simulation data and the Maxwell permeation model. The results indicate that using this MOF as filler particles in MMMs can signi ficantly 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.A computational study was firstly performed in this work to examine the applicability of an acid-functionalized metal-organic framework（MOF）, Ui O-66（Zr）-（COOH）2, in membrane-based H2S/CH4 separation. The results show that this MOF could be potentially interesting when being used as the pure membrane material for the separation of the mixture with low H2 S concentration. Further, the performance of 10 different mixed matrix membranes（MMMs） on the basis of the MOF was predicted by combing the molecular simulation data and the Maxwell permeation model. The results indicate that using this MOF as filler particles in MMMs can signi ficantly 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 

分 类 号：TB33[一般工业技术—材料科学与工程]