Molecular Simulation Studies of Flue Gas Purification by Bio-MOF

Energies

Zhi Li¹  Gangqiang Xu²  Bei Liu¹  Xin Lv¹  Guangjin Chen²  Changyu Sun²  Peng Xiao²  Yifei Sun² 

[1] State Key Laboratory of Offshore Oil Exploitation, Beijing 100027, China; E-Mails:;State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China; E-Mails:

关键词: separation;    diffusion;    flue gas;    bio-metal-organic frameworks (Bio-MOFs);    molecular simulation;   

DOI  :  10.3390/en81011531

来源: mdpi

【 摘 要 】

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 CO₂ molecules, thus they have great potential in the separation and purification of gas mixtures containing CO₂. In this work, molecular simulation studies were carried out to investigate the adsorption and diffusion behaviors of CO₂/N₂ gas mixtures in bio-MOF-11. Results show that bio-MOF-11 displays excellent adsorption selectivity towards CO₂ in CO₂/N₂ gas mixtures which was dominated by electrostatic interaction between material and CO₂. In addition, we found both CO₂ and N₂ 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 CO₂/N₂ 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.

【 授权许可】

CC BY   
© 2015 by the authors; licensee MDPI, Basel, Switzerland.