Computational exploration of H<sub>2</sub>S/CH<sub>4</sub> mixture separation using acid-functionalized UiO-66(Zr) membrane and composites

Shumeng Wang; Dong Wu; Hongliang Huang; Qingyuan Yang; Minman Tong; Dahuan Liu; Chongli Zhong

doi:10.1016/j.cjche.2015.04.017

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

分离科学与工程 | Updated：2026-01-06

- 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
- 中国化学工程学报（英文版） 2015年23卷第8期页码：1291-1299
- Affiliations：
  
  2 China Institute of Atomic Energy,Beijing,China,102413
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2015.04.017
  中图分类号：
- 纸质出版：2015
- Accepted：
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Shumeng Wang, Dong Wu, Hongliang Huang, 等. Computational exploration of H₂S/CH₄ mixture separation using acid-functionalized UiO-66(Zr) membrane and composites[J]. 中国化学工程学报（英文版）, 2015,23(8):1291-1299. DOI: 10.1016/j.cjche.2015.04.017.

S/CH
Shumeng Wang, Dong Wu, Hongliang Huang, 等. Computational exploration of H₂S/CH₄ mixture separation using acid-functionalized UiO-66(Zr) membrane and composites[J]. 中国化学工程学报（英文版）, 2015,23(8):1291-1299. DOI: 10.1016/j.cjche.2015.04.017. DOI：

S/CH DOI： 10.1016/j.cjche.2015.04.017.

摘要

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)

in membrane-based H

S/CH

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 H

S 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.

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

DOI：10.1016/j.cjche.2015.04.017

摘要

Abstract

关键词

Keywords

references

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