High-efficiency CO2 capture and separation over N2 in penta-graphene pores: insights from GCMC and DFT simulations
Source abstract
Abstract
CO2 capture and separation over N2 in penta-graphene (PG) slit pores (PG-x, x = 7−12) were investigated by using grand canonical Monte Carlo (GCMC) and density functional theory (DFT) simulations. GCMC results showed that PG pores exhibit high-efficiency CO2 capture and separation over N2. The best performing PG-8 exhibited an extraordinary CO2 adsorption capacity of 8.11 mmol/g at 1 bar and 5.56 mmol/g at 0.15 bar, respectively, with a high CO2/N2 selectivity of 69 at 1 bar and 298 K. The relative concentration distribution analyses illustrated that gas molecules were mainly adsorbed nearby PG nanosheet at their equilibrium states. DFT results showed that CO2 had a higher adsorption energy than that of N2 on PG nanosheet, further demonstrating PG pore as a promising material for CO2 capture and separation.
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Research context
OpenAlex topics: Membrane Separation and Gas Transport · Graphene research and applications · Carbon Dioxide Capture Technologies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (41)
Show source-provided references
1. Karl TR, Trenberth KE (2003) Modern global climate change. Science 302:1719–172310.1126/science.1090228 ↗
2. Al-Mamoori A, Krishnamurthy A, Rownaghi AA, Rezaei F (2017) Carbon capture and utilization update. Energy Technol 5:834–84910.1002/ente.201600747 ↗
3. Rochelle GT (2009) Amine scrubbing for CO2 capture. Science 325:1652–165410.1126/science.1176731 ↗
4. 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 Mat Chem A 3:12118–1213210.1039/C4TA06829G ↗
5. 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 Mat Chem A 8:10519–1053310.1039/D0TA01863E ↗
6. 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 ↗
7. 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
8. Balasubramanian R, Chowdhury S (2015) Recent advances and progress in the development of graphene-based adsorbents for CO2 capture. J Mat Chem A 3:21968–2198910.1039/C5TA04822B ↗
9. Gu S, Gao B, Teng L, Li Y, Fan C, Iglauer S, Zhang D, Ye X (2017) Monte Carlo simulation of supercritical carbon dioxide adsorption in carbon slit pores. Energy Fuels 31:9717–972410.1021/acs.energyfuels.7b01344 ↗
10. Kwac K, Lee JH, Choi JW, Jung Y (2016) Computational analysis of pressure-dependent optimal pore size for CO2 capture with graphitic surfaces. J Phys ChemC 120:3978–398510.1021/acs.jpcb.6b01424 ↗
11. Zhang S, Zhou J, Wang Q, Chen X, Kawazoe Y, Jena P (2015) Penta-graphene: A new carbon allotrope. Proc Natl Acad Sci 112:2372–237710.1073/pnas.1416591112 ↗
12. Novoselov KS, Geim AK, Morozov SV, Jiang D, Zhang Y, Dubonos SV, Grigorieva IV, Firsov AA (2004) Electric field effect in atomically thin carbon films. Science 306:666–66910.1126/science.1102896 ↗
13. Qin H, Feng C, Luan X, Yang D (2018) First-principles investigation of adsorption behaviors of small molecules on penta-graphene. Nanoscale Res Lett 13:26410.1186/s11671-018-2687-y ↗
14. Enriquez JIG, Villagracia ARC (2016) Hydrogen adsorption on pristine, defected, and 3d-block transition metal-doped penta-graphene. Int J Hydrogen Energy 41:12157–1216610.1016/j.ijhydene.2016.06.035 ↗
15. C Feng, XH Luan, P Zhang, J Xiao, DG Yang, HB Qin, A first-principle study of the adsorption behavior of NO gas molecules on pristine and Al-doped penta-graphene, 2017 18th International Conference on Electronic Packaging Technology (ICEPT), IEEE, 2017, pp 1138−1142.10.1109/ICEPT.2017.8046642 ↗
16. Zhang H-P, Luo X-G, Lin X-Y, Lu X, Leng Y (2013) Density functional theory calculations of hydrogen adsorption on Ti-, Zn-, Zr-, Al-, and N-doped and intrinsic graphene sheets. Int J Hydrogen Energy 38:14269–1427510.1016/j.ijhydene.2013.07.098 ↗
17. Seaton NA, Walton JPRB, Quirke N (1989) A new analysis method for the determination of the pore size distribution of porous carbons from nitrogen adsorption measurements. Carbon 27:853–86110.1016/0008-6223(89)90035-3 ↗
18. Gupta A, Chempath S, Sanborn MJ, Clark LA, Snurr RQ (2003) Object-oriented programming paradigms for molecular modeling. Mol Simul 29:29–4610.1080/0892702031000065719 ↗
19. Li XF, Zhu L, Xue QZ, Chang X, Ling CC, Xing W (2017) Superior selective CO2 adsorption of C3N pores: GCMC and DFT simulations. ACS Appl Mater Interfaces 9:31161–3116910.1021/acsami.7b09648 ↗
20. Mayo SL, Olafson BD, Goddard WA (1990) DREIDING: a generic force field for molecular simulations. J Phys Chem 94:8897–890910.1021/j100389a010 ↗
21. Z. H. Wu, S. X. Wei, M. H. Wang, S. N. Zhou, J. H. Wang, Z. J. Wang, W. Y. Guo, X. Q. Lu, (2018) CO2 capture and separation over N2 and CH4 in nanoporous MFM-300 (In, Al, Ga, and In-3N): Insight from GCMC simulations. Journal of CO2 Utilization. 28: 145−15110.1016/j.jcou.2018.09.024 ↗
22. Potoff JJ, Siepmann JI (2001) Vapor-Liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen. AIChE J 47:1676–168210.1002/aic.690470719 ↗
23. 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 ↗
24. Delley B (2000) From molecules to solids with the DMol3 approach. J Chem Phys 113:7756–776410.1063/1.1316015 ↗
25. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–386810.1103/PhysRevLett.77.3865 ↗
26. Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27:1787–179910.1002/jcc.20495 ↗
27. Stoller MD, Park S, Zhu Y, An J, Ruoff RS (2008) Graphene-based ultracapacitors. Nano Lett 8:3498–350210.1021/nl802558y ↗
28. Zou L, Sun Y, Che S, Yang X, Wang X, Bosch M, Wang Q, Li H, Smith M, Yuan S, Perry Z, Zhou H-C (2017) Porous organic polymers for post-combustion carbon capture. Adv Mater 29:170022910.1002/adma.201700229 ↗
29. 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 ↗
30. Kumar KV, Preuss K, Lu L, Guo ZX, Titirici MM (2015) Effect of nitrogen doping on the CO2 adsorption behavior in nanoporous carbon structures: A molecular simulation study. J Phys Chem C 119:22310–2232110.1021/acs.jpcc.5b06017 ↗
31. Yuan H, Chen J, Li D, Chen H, Chen Y (2019) 5 ultramicropore-rich renewable porous carbon from biomass tar with excellent adsorption capacity and selectivity for CO2 capture. Chem Eng J 373:171–17810.1016/j.cej.2019.04.206 ↗
32. Zhu X, Tian C, Veith GM, Abney CW, Dehaudt J, Dai S (2016) In situ doping strategy for the preparation of conjugated triazine frameworks displaying efficient CO2 capture performance. J Am Chem Soc 138:11497–1150010.1021/jacs.6b07644 ↗
33. Li TT, He C, Zhang WX (2020) Two-dimensional porous transition metal organic framework materials with strongly anchoring ability as lithium-sulfur cathode. Energy Storage Mater 25:866–87510.1016/j.ensm.2019.09.003 ↗
34. He C, Zhang M, Li TT, Zhang WX (2020) A novel C6N2 monolayer as a potential material for charge-controlled CO2 capture. J Mater Chem C 8:6542–655110.1039/C9TC06921F ↗
35. JE Jones, (1924) On the determination of molecular fields. II. From the equation of state of a gas, Proceedings of the Royal Society of London 106:463−47710.1098/rspa.1924.0082 ↗
36. Zhang Y, Liu C, Hao F, Xiao H, Zhang S, Chen X (2017) CO2 adsorption and separation from natural gason phosphorene surface: Combining DFT and GCMC calculations. Appl Surf Sci 397:206–21210.1016/j.apsusc.2016.11.117 ↗
37. Jia M, Peinemann KV, Behling RD (1991) Molecular sieving effect of the zeolite-filled silicone rubber membranes in gas permeation. J Membr Sci 57:289–29210.1016/S0376-7388(00)80684-5 ↗
38. L. Jiang, P. Wang, M. Li, P. Zhang, J. Li, J. Liu, Y. Ma, H. Ren, G. Zhu (2019) Construction of stable crystalline polyimide porous organic framework for C2H2/C2H4 and CO2/N2 separations. Chemistry–A European Journal 25: 9045−9051.10.1002/chem.201900857 ↗
39. Molavi H, Eskandari A, Shojaei A, Mousavi SA (2018) Enhancing CO2/N2 adsorption selectivity via post-synthetic modification of NH2-UiO-66(Zr). Microporous Mesoporous Mater 257:193–20110.1016/j.micromeso.2017.08.043 ↗
40. Liu S, Yao S, Liu B, Sun X, Yuan Y, Li G, Zhang L, Liu Y (2019) Two ultramicroporous metal–organic frameworks assembled from binuclear secondary building units for highly selective CO2/N2 separation. Dalton Trans 48:1680–168510.1039/C8DT04424D ↗
41. Cazorla C, Shevlin SA, Guo ZX (2011) Calcium-based functionalization of carbon materials for CO2 capture: A first-principles computational study. J Phys Chem C 115:10990–1099510.1021/jp201786h ↗