共 52 条
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.
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页码:96 / 103
页数:8
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