Molecular Simulation Studies of Flue Gas Purification by Bio-MOF

Zhi Li, Gangqiang Xu, Bei Liu, Xin Lv, Guangjin Chen, Changyu Sun, Peng Xiao and Yifei Sun
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Zhi Li: State Key Laboratory of Offshore Oil Exploitation, Beijing 100027, China
Gangqiang Xu: State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China
Bei Liu: State Key Laboratory of Offshore Oil Exploitation, Beijing 100027, China
Xin Lv: State Key Laboratory of Offshore Oil Exploitation, Beijing 100027, China
Guangjin Chen: State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China
Changyu Sun: State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China
Peng Xiao: State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China
Yifei Sun: State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China

Energies, 2015, vol. 8, issue 10, 1-15

Abstract: As a new branch of MOFs which are composed of biocompatible metal ions and organic ligands, bio-metal-organic frameworks (bio-MOFs) have attracted much attention recently. Bio-MOFs feature multiple Lewis basic sites which have strong interaction with CO 2 molecules, thus they have great potential in the separation and purification of gas mixtures containing CO 2 . In this work, molecular simulation studies were carried out to investigate the adsorption and diffusion behaviors of CO 2 /N 2 gas mixtures in bio-MOF-11. Results show that bio-MOF-11 displays excellent adsorption selectivity towards CO 2 in CO 2 /N 2 gas mixtures which was dominated by electrostatic interaction between material and CO 2 . In addition, we found both CO 2 and N 2 molecules were preferably adsorbed around the pyrimidine ring and exocyclic amino and transferred to the secondary favorable adsorption sites (methyl groups) with increasing pressure. Bio-MOF-11 membranes show superior permeation selectivity, but low permeability for CO 2 /N 2 gas systems. The reason is that the small pores restrict the movement of gas molecules, leading to the observed low permeability. The information obtained in this work can be applied to other theoretical and experimental studies of bio-MOFs adsorbents and membranes in the future.

Keywords: separation; diffusion; flue gas; bio-metal-organic frameworks (Bio-MOFs); molecular simulation (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2015
References: View complete reference list from CitEc
Citations: View citations in EconPapers (1)

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