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CO 2 Capture in Aluminum‐Based Metal‐organic Frameworks: A Theoretical Study
Author(s) -
Lu YuHuan,
Chen HsinTsung
Publication year - 2016
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201500468
Subject(s) - chemistry , furan , thiophene , ring (chemistry) , density functional theory , linker , lewis acids and bases , metal organic framework , hydrogen bond , lone pair , van der waals force , ligand (biochemistry) , atom (system on chip) , computational chemistry , stereochemistry , medicinal chemistry , molecule , organic chemistry , catalysis , biochemistry , receptor , adsorption , computer science , embedded system , operating system
Based on density functional theory calculations with van der Waals corrected functional, we study the in‐ teractions between CO 2 and two novel Aluminum‐Based metal‐organic frameworks (MOFs) with two kinds of organic linkers: 2, 5‐thiophenedicarboxylic acid (TDC), 2, 5‐furandicarboxylic acid (FDC), named Al‐TDC and Al‐FDC. Our calculations show that CO 2 can interact with Al‐TDC and Al‐FDC MOFs via three kinds of interactions: (1) weak hydrogen bond interactions by an O CO2 with the elec‐ tron‐deficient H atom of the linker (thiophene ring and furan ring) or of the OH ligand; (2) Lewis‐base in‐ teraction by an O CO2 with the linker (thiophene ring and furan ring); (3) lone pair interaction between O CO2 and S atom of thioph ‐ ene ring or O atom of furan ring. We show that a judicious modification of the organic linker increases the binding energy from −30.31∼−33.86 kcal/mol (FDC) to −33.98∼−38.92 kcal/mol (TDC). The results may provide useful information for the design of future CO 2 ‐philes MOFs.