Effects of ionic liquid dispersion in metal-organic frameworks and covalent organic frameworks on CO2 capture: A computational study
Effects of ionic liquid dispersion in metal-organic frameworks and covalent organic frameworks on CO2 capture: A computational study
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离子液体在金属有机骨架和共价有机骨架中的分散对 CO2 捕获的影响：计算研究
DOI：
10.1016/j.ces.2015.10.003
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发表时间：
2016-02
影响因子：
4.7
通讯作者：
Chongli Zhong
中科院分区：
文献类型：
--
作者：
Qingyuan Yang;Dahuan Liu;Qing Xu;Chongli Zhong
本文通过系统的计算研究了离子液体在金属有机骨架（MOFs）和共价有机骨架（COFs）中的分散行为以及复合材料对CO2/CH4和CO2/N2混合气体的分离性能。选择了具有不同孔结构和化学性质的5种MOFs和8种COFs作为1-正丁基-3-甲基咪唑硫氰酸盐[BMIM][SCN]的载体。结果表明，与COFs相比，MOFs的骨架所提供的更强的库仑相互作用可以导致IL分子在其孔中更好的分散。在MOFs和COFs中引入[BMIM][SCN]可以显著提高气体分离性能，MOFs可以作为离子液体的较好载体材料。IL在载体材料中的分散性越好，复合材料的分离性能越好，且这种现象在CO2/CH4体系中比在CO2/N2体系中更为明显。IL分子更倾向于聚集在2D-COFs和具有1D孔结构的MOFs中。而在具有三维孔结构的载体材料中，它们的分散性更好，分离性能的提高更为明显。本工作还表明，使用含有配位不饱和金属位等强吸附位的材料作为离子液体的载体，不能实现对复合材料的气体分离性能的显着提高。
A systematic computational study was performed in this work to investigate the dispersion behaviors of ionic liquids (ILs) in metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) as well as the separation performance of the resulting composites for CO2/CH4and CO2/N2mixtures. Five MOFs and eight COFs with diverse pore structures and chemical properties were selected as the supporters for 1-n-butyl-3-methy limidazolium thiocyanate [BMIM][SCN]. The results show that stronger Coulombic interactions contributed from the frameworks of MOFs can lead to better dispersion of the IL molecules in their pores compared with COFs. The gas separation performance can be significantly enhanced by introducing [BMIM][SCN] into MOFs and COFs, and MOFs can be considered as better support materials for ILs. Better dispersion of the IL in a given support material will induce greater enhancement on the separation performance of the composite, and such phenomenon is more evident for CO2/CH4mixture compared with the CO2/N2system. The IL molecules are more inclined to aggregate in the 2D-COFs and MOFs with 1D pore structures. However, they are more dispersive in the materials with 3D pore structures as the supporters, leading to a more evident improvement on the separation performance. This work also shows that using the materials containing strong adsorption sites like coordinatively unsaturated metal sites as the supporters for ILs cannot achieve significant enhancement on the gas separation performance of the composites.
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影响因子：
5.5
作者：
Lin, Li-Chiang;Lee, Kyuho;Smit, Berend
通讯作者：
Smit, Berend
离子液体中乙烯和乙炔吸收的分子动力学模拟研究
DOI：
10.1021/ie400999f
发表时间：
2013-06
期刊：
Industrial & Engineering Chemistry Research
影响因子：
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作者：
Xing, Huabin;Zhao, Xu;Yang, Qiwei;Su, Baogen;Bao, Zongbi;Yang, Yiwen;Ren, Qilong
通讯作者：
Ren, Qilong
影响因子：
32.5
作者：
Zhao, Yunfeng;Yao, Ke Xin;Han, Yu
通讯作者：
Han, Yu
DOI：
10.1201/9781003004691
发表时间：
2019-12
期刊：
--
影响因子：
--
作者：
A. Nagai
通讯作者：
A. Nagai
影响因子：
15
作者：
Gutowski, Keith E.;Maginn, Edward J.
通讯作者：
Maginn, Edward J.