Computational Investigation of Dual Filler-Incorporated Polymer Membranes for Efficient CO2 and H2 Separation: MOF/COF/Polymer Mixed Matrix Membranes

被引:25
作者
Aydin, Sena [2 ]
Altintas, Cigdem [1 ]
Erucar, Ilknur [3 ]
Keskin, Seda [1 ]
机构
[1] Koc Univ, Dept Chem & Biol Engn, TR-34450 Istanbul, Turkiye
[2] Koc Univ, Dept Computat Sci & Engn, TR-34450 Istanbul, Turkiye
[3] Ozyegin Univ, Dept Nat & Math Sci, TR-34794 Istanbul, Turkiye
基金
欧洲研究理事会;
关键词
METAL-ORGANIC FRAMEWORKS; CO2/CH4; SEPARATION; CARBON-DIOXIDE; GAS; PERMEABILITY; ADSORPTION; MMMS; MOF;
D O I
10.1021/acs.iecr.2c04500
中图分类号
TQ [化学工业];
学科分类号
0817 ;
摘要
Mixed matrix membranes (MMMs) composed of two different fillers such as metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) embedded into polymers provide enhanced gas separation performance. Since it is not possible to experimentally consider all possible combinations of MOFs, COFs, and polymers, developing computational methods is urgent to identify the best performing MOF-COF pairs to be used as dual fillers in polymer membranes for target gas separations. With this motivation, we combined molecular simulations of gas adsorption and diffusion in MOFs and COFs with theoretical permeation models to calculate H2, N2, CH4, and CO2 permeabilities of almost a million types of MOF/COF/polymer MMMs. We focused on COF/polymer MMMs located below the upper bound due to their low gas selectivity for five industrially important gas separations, CO2/N2, CO2/ CH4, H2/N2, H2/CH4, and H2/CO2. We further investigated whether these MMMs could exceed the upper bound when a second type of filler, a MOF, was introduced into the polymer. Many MOF/COF/polymer MMMs were found to exceed the upper bounds showing the promise of using two different fillers in polymers. Results showed that for polymers having a relatively high gas permeability (>= 104 barrer) but low selectivity (<= 2.5) such as PTMSP, addition of the MOF as the second filler can have a dramatic effect on the final gas permeability and selectivity of the MMM. Property-performance relations were analyzed to understand how the structural and chemical properties of the fillers affect the permeability of the resulting MMMs, and MOFs having Zn, Cu, and Cd metals were found to lead to the highest increase in gas permeability of MMMs. This work highlights the significant potential of using COF and MOF fillers in MMMs to achieve better gas separation performances than MMMs with one type of filler, especially for H2 purification and CO2 capture applications.
引用
收藏
页码:2924 / 2936
页数:13
相关论文
共 45 条
[1]   High-Throughput Screening of COF Membranes and COF/Polymer MMMs for Helium Separation and Hydrogen Purification [J].
Aydin, Sena ;
Altintas, Cigdem ;
Keskin, Seda .
ACS APPLIED MATERIALS & INTERFACES, 2022, 14 (18) :21738-21749
[2]   Gas separation membranes from polymers of intrinsic microporosity [J].
Budd, PM ;
Msayib, KJ ;
Tattershall, CE ;
Ghanem, BS ;
Reynolds, KJ ;
McKeown, NB ;
Fritsch, D .
JOURNAL OF MEMBRANE SCIENCE, 2005, 251 (1-2) :263-269
[3]   Mixed-matrix gas separation membranes for sustainable future: A mini review [J].
Chakrabarty, Tina ;
Giri, Arnab Kanti ;
Sarkar, Supriya .
POLYMERS FOR ADVANCED TECHNOLOGIES, 2022, 33 (06) :1747-1761
[4]   Mixed matrix membranes containing MOF@COF hybrid fillers for efficient CO2/CH4 separation [J].
Cheng, Youdong ;
Ying, Yunpan ;
Zhai, Linzhi ;
Liu, Guoliang ;
Dong, Jinqiao ;
Wang, Yuxiang ;
Christopher, Mark Prasath ;
Long, Sichang ;
Wang, Yaxin ;
Zhao, Dan .
JOURNAL OF MEMBRANE SCIENCE, 2019, 573 :97-106
[5]   Recent Progress in Mixed-Matrix Membranes for Hydrogen Separation [J].
Chuah, Chong Yang ;
Jiang, Xu ;
Goh, Kunli ;
Wang, Rong .
MEMBRANES, 2021, 11 (09)
[6]   Mixed matrix membranes (MMMs) comprising organic polymers with dispersed inorganic fillers for gas separation [J].
Chung, Tai-Shung ;
Jiang, Lan Ying ;
Li, Yi ;
Kulprathipanja, Santi .
PROGRESS IN POLYMER SCIENCE, 2007, 32 (04) :483-507
[7]   Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019 [J].
Chung, Yongchul G. ;
Haldoupis, Emmanuel ;
Bucior, Benjamin J. ;
Haranczyk, Maciej ;
Lee, Seulchan ;
Zhang, Hongda ;
Vogiatzis, Konstantinos D. ;
Milisavljevic, Marija ;
Ling, Sanliang ;
Camp, Jeffrey S. ;
Slater, Ben ;
Siepmann, J. Ilja ;
Sholl, David S. ;
Snurr, Randall Q. .
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2019, 64 (12) :5985-5998
[8]  
Comesana-Gandara B., ENERG ENV SCI
[9]   MOF-based MMMs breaking the upper bounds of polymers for a large variety of gas separations [J].
Daglar, Hilal ;
Aydin, Sena ;
Keskin, Seda .
SEPARATION AND PURIFICATION TECHNOLOGY, 2022, 281
[10]   RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials [J].
Dubbeldam, David ;
Calero, Sofia ;
Ellis, Donald E. ;
Snurr, Randall Q. .
MOLECULAR SIMULATION, 2016, 42 (02) :81-101