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2D Squaraine‐Bridged Covalent Organic Polymers with Promising CO 2 Storage and Separation Properties
Author(s) -
Huang Ling,
Cao Gengyu
Publication year - 2016
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201600093
Subject(s) - covalent bond , polymer , chemistry , molecule , covalent organic framework , porosity , gas separation , polymer chemistry , chemical engineering , nanotechnology , materials science , organic chemistry , biochemistry , membrane , engineering
Three hypothetical 2D porous covalent organic polymers, named SQ‐COPs (i. e., SQ‐COP‐1, SQ‐COP‐2 and SQ‐COP‐3), have been proposed via the combination of linear squaraine unit and heterocyclic molecules (H 3 B 3 O 3 , H 3 B 3 N 3 and H 3 C 3 N 3 ). By using the first principle methods and grand cannonical Monte Carlo (GCMC) simulations, these SQ‐COPs are predicted to possess big pore sizes (13.8‐15.0 Å), large free volumes (5.07‐10.94 cm 3 g −1 ) and high BET specific surface areas (8585‐8938 m 2 g −1 ), which even exceed those of MOF‐210 and PAF‐1. As is expected, these SQ‐COPs show promising gas storage and separation properties of H 2 , CH 4 , N 2 and CO 2 at ambient conditions. Especially at 298 K and 30 bar, their CO 2 uptake reaches 804, 575 and 633 mg/g respectively, significantly higher than those of zeolites. Meanwhile, for separation of binary gas mixtures CO 2 /H 2 , CO 2 /CH 4 , CO 2 /N 2 , and CH 4 /H 2 , SQ‐COPs are comparable with most of COFs and MOFs. These porous SQ‐COPs materials are not only environmental‐friendly (metal‐free), but also promising candidates for CO 2 capture.