Design of Zeolite-Covalent Organic Frameworks for Methane Storage

被引:7
作者
Ha Huu Do [1 ,2 ]
Kim, Soo Young [3 ]
Quyet Van Le [4 ]
Nguyen-Nguyen Pham-Tran [1 ,5 ]
机构
[1] Quang Trung Software City, Inst Computat Sci & Technol ICST, Ho Chi Minh City 700000, Vietnam
[2] Chung Ang Univ, Sch Chem Engn & Mat Sci, 84 Heukseok Ro, Seoul 06974, South Korea
[3] Korea Univ, Dept Mat Sci & Engn, 145 Anam Ro Seongbuk Gu, Seoul 02841, South Korea
[4] Duy Tan Univ, Inst Res & Dev, Da Nang 550000, Vietnam
[5] Univ Sci, Fac Chem, VNU HCM, Ho Chi Minh City 700000, Vietnam
关键词
ZCOFs; methane storage; porous materials; simulation; design; MOLECULAR SIMULATION; RETICULAR SYNTHESIS; ADSORPTION; CRYSTALLINE; HYDROGEN; ENERGY; ZMOFS;
D O I
10.3390/ma13153322
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A new type of zeolite-based covalent organic frameworks (ZCOFs) was designed under different topologies and linkers. In this study, the silicon atoms in zeolite structures were replaced by carbon atoms in thiophene, furan, and pyrrole linkers. Through the adoption of this strategy, 300 ZCOFs structures were constructed and simulated. Overall, the specific surface area of ZCOFs is in the range of 300-3500 m(2)/g, whereas the pore size is distributed from 3 to 27 angstrom. Furthermore, the pore volume exhibits a wide range between 0.01 and 1.5 cm(3)/g. Screening 300 ZCOFs with the criteria towards methane storage, 11 preliminary structures were selected. In addition, the Grand Canonical Monte Carlo technique was utilized to evaluate the CH(4)adsorption ability of ZCOFs in a pressure ranging from 1 to 85 bar at a temperature of 298 K. The result reveals that two ZCOF structures: JST-S 183v/v(65-5.8 bar) and NPT-S 177v/v(35-1 bar) are considered as potential adsorbents for methane storage. Furthermore, the thermodynamic stability of representative structures is also checked base on quantum mechanical calculations.
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页数:11
相关论文
共 44 条
[1]   Perylene-Based Covalent Organic Frameworks for Acid Vapor Sensing [J].
Ascherl, Laura ;
Evans, Emrys W. ;
Gorman, Jeffrey ;
Orsborne, Sarah ;
Bessinger, Derya ;
Bein, Thomas ;
Friend, Richard H. ;
Auras, Florian .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2019, 141 (39) :15693-15699
[2]  
Burchell T, 2000, SAE T, V109, P2242
[3]   Design and synthesis of covalent organic frameworks towards energy and environment fields [J].
Cao, Shuai ;
Li, Bing ;
Zhu, Rongmei ;
Pang, Huan .
CHEMICAL ENGINEERING JOURNAL, 2019, 355 :602-623
[4]   Reticular synthesis of microporous and mesoporous 2D covalent organic frameworks [J].
Cote, Adrien P. ;
El-Kaderi, Hani M. ;
Furukawa, Hiroyasu ;
Hunt, Joseph R. ;
Yaghi, Omar M. .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (43) :12914-+
[5]   Porous, crystalline, covalent organic frameworks [J].
Côté, AP ;
Benin, AI ;
Ockwig, NW ;
O'Keeffe, M ;
Matzger, AJ ;
Yaghi, OM .
SCIENCE, 2005, 310 (5751) :1166-1170
[6]   A Covalent Organic Framework with 4 nm open pores [J].
Dogru, Mirjam ;
Sonnauer, Andreas ;
Gavryushin, Andrei ;
Knochel, Paul ;
Bein, Thomas .
CHEMICAL COMMUNICATIONS, 2011, 47 (06) :1707-1709
[7]   Calculating geometric surface areas as a characterization tool for metal-organic frameworks [J].
Dueren, Tina ;
Millange, Franck ;
Ferey, Gerard ;
Walton, Krista S. ;
Snurr, Randall Q. .
JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (42) :15350-15356
[8]   Using molecular simulation to characterise metal-organic frameworks for adsorption applications [J].
Dueren, Tina ;
Bae, Youn-Sang ;
Snurr, Randall Q. .
CHEMICAL SOCIETY REVIEWS, 2009, 38 (05) :1237-1247
[9]   Design of new materials for methane storage [J].
Düren, T ;
Sarkisov, L ;
Yaghi, OM ;
Snurr, RQ .
LANGMUIR, 2004, 20 (07) :2683-2689
[10]   Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage [J].
Eddaoudi, M ;
Kim, J ;
Rosi, N ;
Vodak, D ;
Wachter, J ;
O'Keeffe, M ;
Yaghi, OM .
SCIENCE, 2002, 295 (5554) :469-472