Tracking CO2 capture and separation over N2 in a flexible metal–organic framework: insights from GCMC and DFT simulations
Source abstract
Abstract
Investigations on the structural transition and property of the intermediate structures are significant to understand the gas adsorption and separation performance in flexible metal–organic frameworks (MOFs). Herein, theoretical investigations were conducted to track CO2/N2 adsorption and separation in the flexible bridged phenyl MOF 1. Results showed the closed pore form 1B expanded and exhibited the intermediate states of 1B_x (x = 9.8, 10.34, 11.3, 12.5, and 14.1) with the adsorption of CO2. The adsorption performance–structure–pressure relationship was built based on the adsorption isotherms, and 1B_9.8, 1B_10.34, 1B_11.3, 1B_12.5, and 1B_14.1 were the structures of 1B with adsorbed CO2 at 26.3, 29.2, 29.5, 33.7, and 37.1 bar at 298 K, respectively. The CO2/N2 selectivity was plotted based on the structure–pressure relationship. The interaction and gas distribution analyses demonstrated that the adsorption site changed during the structural transition in the adsorption process, which played a significant role in CO2 adsorption and separation. This work provided significant guidelines for elucidating the gas adsorption and separation in flexible adsorbent materials. Changing processes in CO2 adsorption and separation over N2 were traced along structural transition of the flexible MOF framework, and the synergistic effect of adsorption site and pore volume was elucidated via systematic analyses on pore characteristics, CO2/N2 adsorption capacity, selectivity, interaction, and gas distribution.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Metal-Organic Frameworks: Synthesis and Applications · Carbon Dioxide Capture Technologies · Covalent Organic Framework Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (36)
Show source-provided references
1. Leung DYC, Caramanna G, Maroto-Valer MM (2014) An overview of current status of carbon dioxide capture and storage technologies. Renew Sustain Energy Rev 39:426–44310.1016/j.rser.2014.07.093 ↗
2. Lyngfelt A (2014) Carbon capture and storage update. Energy Environ Sci 7:130–18910.1039/C3EE42350F ↗
3. Wang MH, Zhang ZY, Gong YQ, Zhou SN, Wang JH, Wang ZJ, Wei SX, Guo WY, Lu XQ (2020) Penta-graphene as a promising controllable CO2 capture and separation material in an electric field. Appl Surf Sci 502:14406710.1016/j.apsusc.2019.144067 ↗
4. Wang MH, Wei SX, Wu ZH, Zhou SN, Wang ZJ, Wang JH, Lu XQ (2018) Alkyl amine functionalized triphenylamine-based covalent organic frameworks for high-efficiency CO2 capture and separation over N2. Mater Lett 230:28–3110.1016/j.matlet.2018.07.071 ↗
5. 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 ↗
6. Lu XQ, Jin DL, Wei SX, Zhang MM, Zhu Q, Shi XF, Deng ZG, Guo WY, Shen WZ (2015) Competitive adsorption of a binary CO2–CH4 mixture in nanoporous carbons: effects of edge-functionalization. Nanoscale 7:1002–101210.1039/C4NR05128A ↗
7. Krause S, Bon V, Senkovska I, Stoeck U, Wallacher D, Tobbens DM, Zander S, Pillai RS, Maurin G, Coudert F (2016) A pressure-amplifying framework material with negative gas adsorption transitions. Nature 532:348–35210.1038/nature17430 ↗
8. Banerjee A, Nandi S, Nasa P, Vaidhyanathan R (2016) Enhancing the carbon capture capacities of a rigid ultra-microporous MOF through gate-opening at low CO2 pressures assisted by swiveling oxalate pillars. Chem Commun 52:1851–185410.1039/C5CC08172F ↗
9. Tseng T, Lee L, Luo T, Chien P, Liu Y, Lee S, Wang C, Lu K (2017) Gate-opening upon CO2 adsorption on a metal–organic framework that mimics a natural stimuli-response system. Dalton Trans 46:14728–1473210.1039/C7DT03119J ↗
10. Kim H, Huh S, Lee DN, Kim Y (2018) Selective carbon dioxide sorption by a new breathing three-dimensional Zn-MOF with Lewis basic nitrogen-rich channels. Dalton Trans 47:4820–482610.1039/C7DT04134A ↗
11. Alhamami M, Doan H, Cheng C-H (2014) A review on breathing behaviors of metal-organic-frameworks (MOFs) for gas adsorption. Materials (Basel) 7:3198–325010.3390/ma7043198 ↗
12. Bigdeli F, Lollar CT, Morsali A, Zhou H-C (2020) Switching in metal–organic frameworks. Angew Chem Int Ed 59:4652–466910.1002/anie.201900666 ↗
13. Wang MH, Zhou SN, Cao SF, Wang ZJ, Liu SY, Wei SX, Chen Y, Lu XQ (2020) Stimulus-responsive adsorbent materials for CO2 capture and separation. J Mater Chem A 8:10519–1053310.1039/D0TA01863E ↗
14. Coudert F, Jeffroy M, Fuchs AH, Boutin A, Mellotdraznieks C (2008) Thermodynamics of guest-induced structural transitions in hybrid organic−inorganic frameworks. J Am Chem Soc 130:14294–1430210.1021/ja805129c ↗
15. Neimark AV, Coudert F, Boutin A, Fuchs AH (2010) Stress-based model for the breathing of metal−organic frameworks. J Phys Chem Lett 1:445–44910.1021/jz9003087 ↗
16. Mukherjee G, Biradha K (2014) Modulation of breathing behavior of layered coordination polymers via a solid solution approach: the influence of metal ions on sorption behavior. Chem Commun 50:670–67210.1039/C3CC48020H ↗
17. Engel ER, Jouaiti A, Bezuidenhout CX, Hosseini MW, Barbour LJ (2017) Activation-dependent breathing in a flexible metal-organic framework and the effects of repeated sorption/desorption cycling. Angew Chem Int Ed 56:8874–887810.1002/anie.201704044 ↗
18. Limas NG, Manz TA (2016) Introducing DDEC6 atomic population analysis: part 2 Computed results for a wide range of periodic and nonperiodic materials. RSC Adv 6:45727–4574710.1039/C6RA05507A ↗
19. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–386810.1103/PhysRevLett.77.3865 ↗
20. Chen XF, Jia SL, Ding N, Shi JB, Wang ZH (2016) Capture of aromatic organic pollutants by hexagonal boron nitride nanosheets: density functional theoretical and molecular dynamic investigation. Environ Sci: Nano 3:1493–1503
21. Wang MH, Wang ZJ, Zhou SN, Wang JH, Liu SY, Wei SX, Guo WY, Lu XQ (2019) Strain-controlled carbon nitride: a continuously tunable membrane for gas separation. Appl Surf Sci 506:14467510.1016/j.apsusc.2019.144675 ↗
22. Rappe AK, Casewit CJ, Colwell KS, Goddard WA, Skiff WM (1992) UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J Am Chem Soc 114:10024–1003510.1021/ja00051a040 ↗
23. Mayo SL, Olafson BD, Goddard WA (1990) DREIDING: a generic force field for molecular simulations. J Phys Chem 94:8897–890910.1021/j100389a010 ↗
24. Sun Y, Spellmeyer D, Pearlman DA, Kollman P (1992) Simulation of the solvation free energies for methane, ethane, and propane and corresponding amino acid dipeptides: a critical test of the bond-PMF correction, a new set of hydrocarbon parameters, and the gas phase-water hydrophobicity scale. J Am Chem Soc 114:6798–680110.1021/ja00043a027 ↗
25. Potoff JJ, Siepmann JI (2001) Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen. AIChE J 47:1676–168210.1002/aic.690470719 ↗
26. Dubbeldam D, Calero S, Ellis DE, Snurr RQ (2016) RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials. Mol Simul 42:81–10110.1080/08927022.2015.1010082 ↗
27. Ongari D, Boyd PG, Barthel S, Witman M, Haranczyk M, Smit B (2017) Accurate characterization of the pore volume in microporous crystalline materials. Langmuir 33:14529–1453810.1021/acs.langmuir.7b01682 ↗
28. Martin RL, Haranczyk M (2014) Construction and characterization of structure models of crystalline porous polymers. Cryst Growth Des 14:2431–244010.1021/cg500158c ↗
29. Xu Q, Liu D, Yang Q, Zhong C, Mi J (2010) Li-modified metal–organic frameworks for CO2/CH4 separation: a route to achieving high adsorption selectivity. J Mater Chem 20:706–71410.1039/B912407A ↗
30. Babarao R, Rubio-Martinez M, Hill MR, Thornton AW (2016) Interpenetrated zirconium–organic frameworks: small cavities versus functionalization for CO2 capture. J Phys Chem C 120:13013–1302310.1021/acs.jpcc.6b01484 ↗
31. Zhou SN, Guo C, Wu ZH, Wang MH, Wang ZJ, Wei SX, Li SR, Lu XQ (2017) Edge-functionalized nanoporous carbons for high adsorption capacity and selectivity of CO2 over N2. Appl Surf Sci 410:259–26610.1016/j.apsusc.2017.03.136 ↗
32. Liu XF, Wei SX, Zhou SN, Wu ZH, Wang MH, Wang ZJ, Wang JH, Lu XQ (2018) Li-modified nanoporous carbons for high-performance adsorption and separation of CO2 over N2: a combined DFT and GCMC computational study. J Co2 Util 26:588–59410.1016/j.jcou.2018.06.017 ↗
33. Liu Y, Wilcox J (2013) Molecular simulation studies of CO2 adsorption by carbon model compounds for carbon capture and sequestration applications. Environ Sci Technol 47:95–10110.1021/es3012029 ↗
34. Salles F, Ghoufi A, Maurin G, Bell RG, Mellot-Draznieks C, Férey G (2008) Molecular dynamics simulations of breathing MOFs: Structural transformations of MIL-53 (Cr) upon thermal activation and CO2 adsorption. Angew Chem Int Ed 47:8487–849110.1002/anie.200803067 ↗
35. Zheng J-J, Kusaka S, Matsuda R, Kitagawa S, Sakaki S (2018) Theoretical insight into gate-opening adsorption mechanism and sigmoidal adsorption isotherm into porous coordination polymer. J Am Chem Soc 140:13958–1396910.1021/jacs.8b09358 ↗
36. Bakhshian S, Sahimi M (2018) Theoretical model and numerical simulation of adsorption and deformation in flexible metal–organic frameworks. J Phys Chem C 122:9465–947310.1021/acs.jpcc.8b00924 ↗