Molecular simulation of separation of CO2 from flue gases in CU-BTC metal-organic framework

Authors

  • Qingyuan Yang,

    1. Dept. of Chemical Engineering, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China
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  • Chunyu Xue,

    1. Dept. of Chemical Engineering, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China
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  • Chongli Zhong,

    1. Dept. of Chemical Engineering, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China
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  • Jian-Feng Chen

    Corresponding author
    1. Dept. of Chemical Engineering, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China
    • Dept. of Chemical Engineering, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China
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Abstract

In this work, a computational study was performed on the adsorption separation of CO2 from flue gases (mixtures of CO2/N2/O2) in Cu-BTC metal-organic framework (MOF) to investigate the applicability of MOFs to this important industrial system. The computational results showed that Cu-BTC is a promising material for separation of CO2 from flue gases, and the macroscopic separation behaviors of the MOF were elucidated at a molecular level to give insight into the underlying mechanisms. The present work not only provided useful information for understanding the separation characteristics of MOFs, but also showed their potential applications in chemical industry. © 2007 American Institute of Chemical Engineers AIChE J, 2007

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