DataVXJournal of Materials SciencePaper
journal article·2022-03

Functionalized linker to form high-symmetry adsorption sites in micropore COF for CO2 capture and separation: insight from GCMC simulations

Huili Xin, Sainan Zhou, Shengyu Xu, Wanru Zhai, Sen Liu, Siyuan Liu, Zhaojie Wang, Xiaoqing Lu, Shuxian Wei

Journal of Materials Science· Volume 57· Issue 11
Publisher page
Bibliographic record

Abstract

No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.

Source: Not provided · Quality: missing

Research context

OpenAlex topics: Covalent Organic Framework Applications · Metal-Organic Frameworks: Synthesis and Applications · Carbon Dioxide Capture Technologies

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (52)

Show source-provided references
1. Lu XQ, Jin DL, Wei SX, Wang ZJ, An CH, Guo WY (2015) Strategies to enhance CO2 capture and separation based on engineering absorbent materials. J Mater Chem A 3:12118–1213210.1039/C4TA06829G ↗
2. Wang MH, Kong LY, Lu XQ, Wu CML (2021) Can charge-modulated metal-organic frameworks achieve high-performance CO2 capture and separation over H2, N2 and CH4? Chemsuschem. https://doi.org/10.1002/cssc.20210167410.1002/cssc.202101674 ↗
3. Singh G, Lee J, Karakoti A et al (2020) Emerging trends in porous materials for CO2 capture and conversion. Chem Soc Rev 49:4360–440410.1039/D0CS00075B ↗
4. Wang MH, Zhou SN, Cao SF et al (2020) Stimulus-responsive adsorbent materials for CO2 capture and separation. J Mater Chem A 8:10519–1053310.1039/D0TA01863E ↗
5. Wang MH, Zhang ZY, Gong YQ et al (2020) Penta-graphene as a promising controllable CO2 capture and separation material in an electric field. Appl Surf Sci 502:144067. https://doi.org/10.1016/j.apsusc.2019.14406710.1016/j.apsusc.2019.144067 ↗
6. Wang YH, Wang WH, Zhang ZQ, Li P (2022) The sorption and separation mechanism of CO2 in covalent organic frameworks with different aligned structures: DFT and molecular dynamic simulations. Appl Surf Sci 571:151355. https://doi.org/10.1016/j.apsusc.2021.15135510.1016/j.apsusc.2021.151355 ↗
7. Lu M, Zhang M, Liu CG et al (2021) Stable dioxin-linked metallophthalocyanine covalent organic frameworks (COFs) as photo-coupled electrocatalysts for CO2 reduction. Angew Chem Int Ed Engl 60:4864–487110.1002/anie.202011722 ↗
8. Wang HB, Liu YY, Liu Y et al (2021) Two-dimensional imine covalent organic frameworks for methane and ethane separation: a GCMC simulation study. Micropor Mesopor Mat 326:111386. https://doi.org/10.1016/j.micromeso.2021.11138610.1016/j.micromeso.2021.111386 ↗
9. Kessler C, Eller J, Gross J, Hansen N (2021) Adsorption of light gases in covalent organic frameworks: comparison of classical density functional theory and grand canonical Monte Carlo simulations. Micropor Mesopor Mat 324:111263. https://doi.org/10.1016/j.micromeso.2021.11126310.1016/j.micromeso.2021.111263 ↗
10. Liu XY, He J, Yu JX, Li ZX, Fan ZQ (2014) Theoretical study of molecular hydrogen and spiltover hydrogen storage on two-dimensional covalent-organic frameworks. Chin Phys B 23(6):06730310.1088/1674-1056/23/6/067303 ↗
11. Pramudya Y, Mendoza-Cortes JL (2016) Design principles for high H2 storage using chelation of abundant transition metals in covalent organic frameworks for 0–700 bar at 298 K. J Am Chem Soc 138:15204–15213. https://doi.org/10.1021/jacs.6b0880310.1021/jacs.6b08803 ↗
12. Aksu GO, Erucar I, Haslak ZP, Keskin S (2022) Accelerating discovery of COFs for CO2 capture and H2 purification using structurally guided computational screening. Chem Eng J 427:131574. https://doi.org/10.1016/j.cej.2021.13157410.1016/j.cej.2021.131574 ↗
13. Das P, Mandal SK (2019) In-depth experimental and computational investigations for remarkable gas/vapor sorption, selectivity, and affinity by a porous nitrogen-rich covalent organic framework. Chem Mat 31:1584–1596. https://doi.org/10.1021/acs.chemmater.8b0468310.1021/acs.chemmater.8b04683 ↗
14. van der Jagt R, Vasileiadis A, Veldhuizen H et al (2021) Synthesis and structure-property relationships of polyimide covalent organic frameworks for carbon dioxide capture and (aqueous) sodium-ion batteries. Chem Mat 33:818–833. https://doi.org/10.1021/acs.chemmater.0c0321810.1021/acs.chemmater.0c03218 ↗
15. Deeg KS, Borges DD, Ongari D et al (2020) In silico discovery of covalent organic frameworks for carbon capture. ACS Appl Mater Interfaces 12:21559–21568. https://doi.org/10.1021/acsami.0c0165910.1021/acsami.0c01659 ↗
16. Spitler EL, Koo BT, Novotney JL et al (2011) A 2D covalent organic framework with 4.7-nm pores and insight into its interlayer stacking. J Am Chem Soc 133:19416–19421. https://doi.org/10.1021/ja206242v10.1021/ja206242v ↗
17. Altundal OF, Altintas C, Keskin S (2020) Can COFs replace MOFs in flue gas separation? high-throughput computational screening of COFs for CO2/N2 separation. J Mater Chem A 8:14609–14623. https://doi.org/10.1039/d0ta04574h10.1039/d0ta04574h ↗
18. Bagherian N, Karimi AR, Amini A (2021) Chemically stable porous crystalline macromolecule hydrazone-linked covalent organic framework for CO2 capture. Coll Surf A 613:126078. https://doi.org/10.1016/j.colsurfa.2020.12607810.1016/j.colsurfa.2020.126078 ↗
19. Singh G, Nagaraja CM (2021) Highly efficient metal/solvent-free chemical fixation of CO2 at atmospheric pressure conditions using functionalized porous covalent organic frameworks. J CO2 Util 53:101716. https://doi.org/10.1016/j.jcou.2021.10171610.1016/j.jcou.2021.101716 ↗
20. Huang N, Krishna R, Jiang DL (2015) Tailor-made pore surface engineering in covalent organic frameworks: systematic functionalization for performance screening. J Am Chem Soc 137:7079–7082. https://doi.org/10.1021/jacs.5b0430010.1021/jacs.5b04300 ↗
21. Gu CY, Liu DY, Huang W, Liu J, Yang RQ (2015) Synthesis of covalent triazine-based frameworks with high CO2 adsorption and selectivity. Polym Chem 6:7410–7417. https://doi.org/10.1039/c5py01090j10.1039/c5py01090j ↗
22. Lei ZP, Lucas FWS, Moya EC et al (2021) Highly stable dioxin-linked metallophthalocyanine covalent organic frameworks. Chin Chem Lett. https://doi.org/10.1016/j.cclet.2021.04.04710.1016/j.cclet.2021.04.047 ↗
23. Ji WH, Guo YS, Xie HM, Wang X, Jiang X, Guo DS (2020) Rapid microwave synthesis of dioxin-linked covalent organic framework for efficient micro-extraction of perfluorinated alkyl substances from water. J Hazard Mater 397:122793. https://doi.org/10.1016/j.jhazmat.2020.12279310.1016/j.jhazmat.2020.122793 ↗
24. Yue Y, Cai PY, Xu K, Li HY, Chen HZ, Zhou HC, Huang N (2021) Stable bimetallic polyphthalocyanine covalent organic frameworks as superior electrocatalysts. J Am Chem Soc 143:18052–18060. https://doi.org/10.1021/jacs.1c0623810.1021/jacs.1c06238 ↗
25. Alvarado R, Ramos-Berdullas N, Mandado M (2020) On the adsorption affinity of graphene and white graphene sheets by dioxin-like pollutants. Int J Quantum Chem 121:e26591. https://doi.org/10.1002/qua.2659110.1002/qua.26591 ↗
26. Kang HS (2005) Theoretical study of binding of metal-doped graphene sheet and carbon nanotubes with dioxin. J Am Chem Soc 127:9839–9843. https://doi.org/10.1021/ja050968110.1021/ja0509681 ↗
27. Fagan SB, Santos EJG, Souza AG, Mendes J, Fazzio A (2007) Ab initio study of 2,3,7,8-tetrachlorinated dibenzo-p-dioxin adsorption on single wall carbon nanotubes. Chem Phys Lett 437:79–82. https://doi.org/10.1016/j.cplett.2007.01.07110.1016/j.cplett.2007.01.071 ↗
28. Yang HY, He CZ, Fu L, Huo JR, Zhao CX, Li XY, Song Y (2021) Capture and separation of CO2 on BC3 nanosheets: a DFT study. Chinese Chem Lett 32:3202–3206. https://doi.org/10.1016/j.cclet.2021.03.03810.1016/j.cclet.2021.03.038 ↗
29. Guo RX, Liu Y, Huo YZ, Zhang AR, Hong JH, Ai YJ (2022) Chelating effect between uranyl and pyridine N containing covalent organic frameworks: a combined experimental and DFT approach. J Coll Interf Sci 606:1617–1626. https://doi.org/10.1016/j.jcis.2021.08.11810.1016/j.jcis.2021.08.118 ↗
30. Guan XY, Li H, Ma YC et al (2019) Chemically stable polyarylether-based covalent organic frameworks. Nat Chem 11:587–594. https://doi.org/10.1038/s41557-019-0238-510.1038/s41557-019-0238-5 ↗
31. Zhou SN, Wang MH, Wei SX et al (2021) First-row transition-metal-doped graphyne for ultrahigh-performance CO2 capture and separation over N2/CH4/H2. Mater Today Phys 16:100301. https://doi.org/10.1016/j.mtphys.2020.10030110.1016/j.mtphys.2020.100301 ↗
32. Wang Y, Wang GY, Liu Y, Zheng BS, Wang ZX, Yang QY (2021) Identifying promising covalent-organic frameworks for decarburization and desulfurization from biogas via computational screening. ACS Sustain Chem Eng 9:8858–8867. https://doi.org/10.1021/acssuschemeng.1c0269610.1021/acssuschemeng.1c02696 ↗
33. Potoff JJ, Siepmann JI (2001) Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen. AlChE J 47:1676–1682. https://doi.org/10.1021/je00041a00710.1021/je00041a007 ↗
34. Kumar KV, Preuss K, Guo ZX, Titirici MM (2016) Understanding the hydrophilicity and water adsorption behavior of nanoporous nitrogen-doped carbons. J Phys Chem C 120:18167–18179. https://doi.org/10.1021/acs.jpcc.6b0655510.1021/acs.jpcc.6b06555 ↗
35. Dubbeldam D, Calero S, Ellis DE, Snurr RQ (2015) RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials. Mol Simulat 42:81–101. https://doi.org/10.1080/08927022.2015.101008210.1080/08927022.2015.1010082 ↗
36. Sarkisov L, Harrison A (2011) Computational structure characterisation tools in application to ordered and disordered porous materials. Mol Simulat 37:1248–1257. https://doi.org/10.1080/08927022.2011.59283210.1080/08927022.2011.592832 ↗
37. Wu Z, Wei S, Wang M et al (2018) CO2 capture and separation over N2 and CH4 in nanoporous MFM-300(In, Al, Ga, and In-3N): insight from GCMC simulations. J CO2 Util 28:145–151. https://doi.org/10.1016/j.jcou.2018.09.02410.1016/j.jcou.2018.09.024 ↗
38. Kaleeswaran D, Vishnoi P, Murugavel R (2015) [3+3] Imine and β-ketoenamine tethered fluorescent covalent-organic frameworks for CO2 uptake and nitroaromatic sensing. J Mater Chem C 3:7159–7171. https://doi.org/10.1039/c5tc00670h10.1039/c5tc00670h ↗
39. Yan BL, Yu S, Zeng CF, Yu L, Wang CQ, Zhang LX (2019) Binderless zeolite NaX microspheres with enhanced CO2 adsorption selectivity. Micropor Mesopor Mat 278:267–274. https://doi.org/10.1016/j.micromeso.2018.12.00210.1016/j.micromeso.2018.12.002 ↗
40. Katekomol P, Roeser J, Bojdys M, Weber J, Thomas A (2013) Covalent triazine frameworks prepared from 1,3,5-tricyanobenzene. Chem Mat 25:1542–1548. https://doi.org/10.1021/cm303751n10.1021/cm303751n ↗
41. Ren SJ, Bojdys MJ, Dawson R, Laybourn A, Khimyak YZ, Adams DJ, Cooper AI (2012) Porous, fluorescent, covalent triazine-based frameworks via room-temperature and microwave-assisted synthesis. Adv Mater 24:2357–2361. https://doi.org/10.1002/adma.20120075110.1002/adma.201200751 ↗
42. Kandambeth S, Mallick A, Lukose B, Mane MV, Heine T, Banerjee R (2012) Construction of crystalline 2D covalent organic frameworks with remarkable chemical (acid/base) stability via a combined reversible and irreversible route. J Am Chem Soc 134:19524–19527. https://doi.org/10.1021/ja308278w10.1021/ja308278w ↗
43. Wei H, Chai SZ, Hu NT, Yang Z, Wei LM, Wang L (2015) The microwave-assisted solvothermal synthesis of a crystalline two-dimensional covalent organic framework with high CO2 capacity. Chem Commun 51:12178–12181. https://doi.org/10.1039/c5cc04680g10.1039/c5cc04680g ↗
44. Li ZP, Zhi YF, Feng X, Ding XS, Zou YC, Liu XM, Mu Y (2015) An azine-linked covalent organic framework: synthesis, characterization and efficient gas storage. Chem-Eur J 21:12079–12084. https://doi.org/10.1002/chem.20150120610.1002/chem.201501206 ↗
45. Shinde DB, Ostwal M, Wang XB et al (2018) Chlorine-functionalized keto-enamine-based covalent organic frameworks for CO2 separation and capture. CrystEngComm 20:7621–7625. https://doi.org/10.1039/c8ce01397g10.1039/c8ce01397g ↗
46. Li ZP, Feng X, Zou YC, Zhang YW, Xia H, Liu XM, Mu Y (2014) A 2D azine-linked covalent organic framework for gas storage applications. Chem Commun 50:13825–13828. https://doi.org/10.1039/c4cc05665e10.1039/c4cc05665e ↗
47. Gui B, Lin GQ, Ding HM, Gao C, Mal A, Wang C (2020) Three-dimensional covalent organic frameworks: from topology design to applications. Acc Chem Res 53:2225–2234. https://doi.org/10.1021/acs.accounts.0c0035710.1021/acs.accounts.0c00357 ↗
48. An SH, Xu T, Peng CJ, Hu J, Liu HL (2019) Rational design of functionalized covalent organic frameworks and their performance towards CO2 capture. RSC Adv 9:21438–21443. https://doi.org/10.1039/c9ra03487k10.1039/c9ra03487k ↗
49. Xu W, Ding Q, Sang P et al (2015) Effect of modified metal center in ligand for CO2 capture in novel Zr-based porphyrinic metal-organic frameworks: a computational investigation. J Phys Chem C 119:21943–21951. https://doi.org/10.1021/acs.jpcc.5b0464110.1021/acs.jpcc.5b04641 ↗
50. Lekien F, Marsden J (2010) Tricubic interpolation in three dimensions. Int J Numer Meth Eng 63:455–471. https://doi.org/10.1002/nme.129610.1002/nme.1296 ↗
51. Torres-Knoop A, Balaji SP, Vlugt TJH, Dubbeldam D (2014) A comparison of advanced monte carlo methods for open systems: CFCMC vs CBMC. J Chem Theory Comput 10:942–952. https://doi.org/10.1021/ct400976610.1021/ct4009766 ↗
52. Silva CT, Anderson E, Santos E, Freire J (2011) Using vistrails and provenance for teaching scientific visualization. Comput Graph Forum 30:75–84. https://doi.org/10.1111/j.1467-8659.2010.01830.x10.1111/j.1467-8659.2010.01830.x ↗