Engineering of an Isoreticular Series of CALF-20 Metal-Organic Frameworks for CO2 Capture

被引:22
作者
Gopalsamy, Karuppasamy [1 ]
Fan, Dong [1 ]
Naskar, Supriyo [1 ]
Magnin, Yann [2 ]
Maurin, Guillaume [1 ]
机构
[1] Inst Charles Gerhardt Montpellier, CNRS, UM, ENSCM, F-34293 Montpellier, France
[2] TotalEnergies, R&D, OneTech, CSTJF, F-64018 Pau, France
来源
ACS APPLIED ENGINEERING MATERIALS | 2024年 / 2卷 / 01期
关键词
CALF-20; MOF; in silico structure engineering; CO2; capture; flue gas; molecularsimulations; CARBON-DIOXIDE CAPTURE; FORCE-FIELD; REMOVAL; AIR; PSEUDOPOTENTIALS; SIMULATIONS; ADSORPTION; EQUATION;
D O I
10.1021/acsaenm.3c00622
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
A series of linker-substituted ultramicroporous CALF-20 metal-organic frameworks (MOFs) were built in silico, and their CO2 capture performances over N-2 in flue gas conditions were systematically computationally explored. Among the various linker substitutions explored, squarate-linker-incorporated CALF-20 (SquCALF-20) was demonstrated to show a larger CO2 uptake at 0.15 bar (3.6 mmol/g) and higher CO2/N-2 selectivity (500) in dry conditions compared to pristine CALF-20. Interestingly, this MOF was shown to maintain a high level of CO2 capture performance even in the presence of humidity, although it starts to adsorb H2O at lower relative humidity compared to CALF-20. Because squaric acid is a semiconductor industry feedstock and the few-already published squarate-based MOFs are chemically robust, this engineered SquCALF-20 offers a promising avenue for cost-effective CO2 capture via physisorption, with potential applications in addressing environmental concerns associated with CO2 emissions.
引用
收藏
页码:96 / 103
页数:8
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