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
相关论文
共 52 条
[41]   Carbon Dioxide Capture in Metal-Organic Frameworks [J].
Sumida, Kenji ;
Rogow, David L. ;
Mason, Jarad A. ;
McDonald, Thomas M. ;
Bloch, Eric D. ;
Herm, Zoey R. ;
Bae, Tae-Hyun ;
Long, Jeffrey R. .
CHEMICAL REVIEWS, 2012, 112 (02) :724-781
[42]   Direct Observation and Quantification of CO2 Binding Within an Amine-Functionalized Nanoporous Solid [J].
Vaidhyanathan, Ramanathan ;
Iremonger, Simon S. ;
Shimizu, George K. H. ;
Boyd, Peter G. ;
Alavi, Saman ;
Woo, Tom K. .
SCIENCE, 2010, 330 (6004) :650-653
[43]   QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach [J].
VandeVondele, J ;
Krack, M ;
Mohamed, F ;
Parrinello, M ;
Chassaing, T ;
Hutter, J .
COMPUTER PHYSICS COMMUNICATIONS, 2005, 167 (02) :103-128
[44]   Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases [J].
VandeVondele, Joost ;
Hutter, Juerg .
JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (11)
[45]   SOME TOPICS IN THEORY OF FLUIDS [J].
WIDOM, B .
JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (11) :2808-&
[46]   Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials [J].
Willems, Thomas F. ;
Rycroft, Chris ;
Kazi, Michaeel ;
Meza, Juan C. ;
Haranczyk, Maciej .
MICROPOROUS AND MESOPOROUS MATERIALS, 2012, 149 (01) :134-141
[47]   Microporous metal-organic framework with potential for carbon dioxide capture at ambient conditions [J].
Xiang, Shengchang ;
He, Yabing ;
Zhang, Zhangjing ;
Wu, Hui ;
Zhou, Wei ;
Krishna, Rajamani ;
Chen, Banglin .
NATURE COMMUNICATIONS, 2012, 3
[48]   A squarate-pillared titanium oxide quantum sieve towards practical hydrogen isotope separation [J].
Yan, Qingqing ;
Wang, Jing ;
Zhang, Linda ;
Liu, Jiaqi ;
Wahiduzzaman, Mohammad ;
Yan, Nana ;
Yu, Liang ;
Dupuis, Romain ;
Wang, Hao ;
Maurin, Guillaume ;
Hirscher, Michael ;
Guo, Peng ;
Wang, Sujing ;
Du, Jiangfeng .
NATURE COMMUNICATIONS, 2023, 14 (01)
[49]   Molecular simulation of carbon dioxide/methane/hydrogen mixture adsorption in metal-organic frameworks [J].
Yang, Qingyuan ;
Zhong, Chongli .
JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (36) :17776-17783
[50]  
Yu X, 2023, ACS OMEGA, V8, P11643, DOI 10.1021/acsomega.2c05070