Selective gas diffusion in graphene oxides membranes: A molecular dynamics simulations study

ACS Applied Materials and Interfaces

Volumn 7, Issue 17, 2015, Pages 9052-9059

  Jiao, Shuping ^a   Xu, Zhiping ^a,b  

^a TSINGHUA UNIVERSITY   (China)

^b NANJING UNIVERSITY OF AERONAUTICS AND ASTRONAUTICS   (China)

Author keywords

diffusion coefficients; gas separation; graphene; graphene oxides; membrane; molecular dynamics simulations

Indexed keywords

DIFFUSION; DIFFUSION IN GASES; ECONOMIC AND SOCIAL EFFECTS; FILTRATION; GASES; GRAPHENE; MEMBRANES; MICROFILTRATION; MOLECULAR DYNAMICS; PERMEATION; SEPARATION;

FUNCTIONALIZED GRAPHENE; GAS SEPARATION MEMBRANE; GAS SEPARATIONS; GRAPHENE OXIDES; MOLECULAR DYNAMICS SIMULATIONS; OPTIMIZING PERFORMANCE; PERMEATION SELECTIVITIES; TWO-DIMENSIONAL LAYERED STRUCTURES;

GAS PERMEABLE MEMBRANES;

EID: 84929120558     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/am509048k     Document Type: Article

References (51)

1. Paul, D. R.; Yampol'skii, Y. P. Polymeric Gas Separation Membranes. CRC Press 1993.
2. Li, J.-R.; Ma, Y.; McCarthy, M. C.; Sculley, J.; Yu, J.; Jeong, H.-K.; Balbuena, P. B.; Zhou, H.-C. Carbon Dioxide Capture-Related Gas Adsorption and Separation in Metal-Organic Frameworks Coord. Chem. Rev. 2011, 255, 1791-1823
3. Robeson, L. M. The Upper Bound Revisited J. Membr. Sci. 2008, 320, 390-400
4. Meyer, J. C.; Geim, A. K.; Katsnelson, M. I.; Novoselov, K. S.; Booth, T. J.; Roth, S. The Structure of Suspended Graphene Sheets Nature 2007, 446, 60-63
5. Lee, C.; Wei, X.; Kysar, J. W.; Hone, J. Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene Science 2008, 321, 385-388
6. Hao, Y.; Bharathi, M. S.; Wang, L.; Liu, Y.; Chen, H.; Nie, S.; Wang, X.; Chou, H.; Tan, C.; Fallahazad, B.; Ramanarayan, H.; Magnuson, C. W.; Tutuc, E.; Yakobson, B. I.; McCarty, K. F.; Zhang, Y.-W.; Kim, P.; Hone, J.; Colombo, L.; Ruoff, R. S. The Role of Surface Oxygen in the Growth of Large Single-Crystal Graphene on Copper Science 2013, 342, 720-723
7. Ozeki, S.; Ito, T.; Uozumi, K.; Nishio, I. Scanning Tunneling Microscopy of UV-Induced Gasification Reaction on Highly Oriented Pyrolytic Graphite Jpn. J. Appl. Phys. 1996, 35, 3772
8. Huh, S.; Park, J.; Kim, Y. S.; Kim, K. S.; Hong, B. H.; Nam, J.-M. UV/Ozone-Oxidized Large-Scale Graphene Platform with Large Chemical Enhancement in Surface-Enhanced Raman Scattering ACS Nano 2011, 5, 9799-9806
9. Hu, S.; Lozada-Hidalgo, M.; Wang, F. C.; Mishchenko, A.; Schedin, F.; Nair, R. R.; Hill, E. W.; Boukhvalov, D. W.; Katsnelson, M. I.; Dryfe, R. A. W.; Grigorieva, I. V.; Wu, H. A.; Geim, A. K. Proton Transport through One-Atom-Thick Crystals Nature 2014, 516, 227-230
10. Huang, P. Y.; Ruiz-Vargas, C. S.; van der Zande, A. M.; Whitney, W. S.; Levendorf, M. P.; Kevek, J. W.; Garg, S.; Alden, J. S.; Hustedt, C. J.; Zhu, Y.; Park, J.; McEuen, P. L.; Muller, D. A. Grains and Grain Boundaries in Single-Layer Graphene Atomic Patchwork Quilts Nature 2011, 469, 389-392
11. Duong, D. L.; Han, G. H.; Lee, S. M.; Gunes, F.; Kim, E. S.; Kim, S. T.; Kim, H.; Ta, Q. H.; So, K. P.; Yoon, S. J.; Chae, S. J.; Jo, Y. W.; Park, M. H.; Chae, S. H.; Lim, S. C.; Choi, J. Y.; Lee, Y. H. Probing Graphene Grain Boundaries with Optical Microscopy Nature 2012, 490, 235-239
12. Kim, H. W.; Yoon, H. W.; Yoon, S.-M.; Yoo, B. M.; Ahn, B. K.; Cho, Y. H.; Shin, H. J.; Yang, H.; Paik, U.; Kwon, S.; Choi, J.-Y.; Park, H. B. Selective Gas Transport through Few-Layered Graphene and Graphene Oxide Membranes Science 2013, 342, 91-95
13. Li, H.; Song, Z.; Zhang, X.; Huang, Y.; Li, S.; Mao, Y.; Ploehn, H. J.; Bao, Y.; Yu, M. Ultrathin, Molecular-Sieving Graphene Oxide Membranes for Selective Hydrogen Separation Science 2013, 342, 95-98
14. Celebi, K.; Buchheim, J.; Wyss, R. M.; Droudian, A.; Gasser, P.; Shorubalko, I.; Kye, J.-I.; Lee, C.; Park, H. G. Ultimate Permeation across Atomically Thin Porous Graphene Science 2014, 344, 289-292
15. Boutilier, M. S. H.; Sun, C.; O'Hern, S. C.; Au, H.; Hadjiconstantinou, N. G.; Karnik, R. Implications of Permeation through Intrinsic Defects in Graphene on the Design of Defect-Tolerant Membranes for Gas Separation ACS Nano 2014, 8, 841-849
16. Verweij, H.; Schillo, M. C.; Li, J. Fast Mass Transport through Carbon Nanotube Membranes Small 2007, 3, 1996-2004
17. Kim, S.; Zhou, S.; Hu, Y.; Acik, M.; Chabal, Y. J.; Berger, C.; de Heer, W.; Bongiorno, A.; Riedo, E. Roomerature Metastability of Multilayer Graphene Oxide Films Nat. Mater. 2012, 11, 544-549
18. Wei, N.; Peng, X.; Xu, Z. Breakdown of Fast Water Transport in Graphene Oxides Phys. Rev. E 2014, 89, 012113
19. Wei, N.; Peng, X.; Xu, Z. Understanding Water Permeation in Graphene Oxide Membranes ACS Appl. Mater. Interfaces 2014, 6, 5877-5883
20. Dreyer, D. R.; Park, S.; Bielawski, C. W.; Ruoff, R. S. The Chemistry of Graphene Oxide Chem. Soc. Rev. 2010, 39, 228-240
21. Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular Dynamics J. Comput. Phys. 1995, 117, 1-19
22. Shih, C.-J.; Lin, S.; Sharma, R.; Strano, M. S.; Blankschtein, D. Understanding the pH-Dependent Behavior of Graphene Oxide Aqueous Solutions: A Comparative Experimental and Molecular Dynamics Simulation Study Langmuir 2011, 28, 235-241
23. Skoulidas, A. I.; Sholl, D. S. Transport Diffusivities of CH4, CF4, He, Ne, Ar, Xe, and SF6 in Silicalite from Atomistic Simulations J. Phys. Chem. B 2002, 106, 5058-5067
24. Martín-Calvo, A.; Lahoz-Martín, F. D.; Calero, S. Understanding Carbon Monoxide Capture Using Metal-Organic Frameworks J. Phys. Chem. C 2012, 116, 6655-6663
25. Xiong, W.; Liu, J. Z.; Ma, M.; Xu, Z.; Sheridan, J.; Zheng, Q. Strain Engineering Water Transport in Graphene Nanochannels Phys. Rev. E 2011, 84, 056329
26. Falk, K.; Sedlmeier, F.; Joly, L.; Netz, R. R.; Bocquet, L. Molecular Origin of Fast Water Transport in Carbon Nanotube Membranes: Superlubricity Versus Curvature Dependent Friction Nano Lett. 2010, 10, 4067-4073
27. Darkrim, F.; Aoufi, A.; Levesque, D. Quantum Contribution to Gas Adsorption in Carbon Nanotubes Mol. Simul. 2006, 24, 51-61
28. Yang, Q.; Zhong, C. Molecular Simulation of Carbon Dioxide/Methane/Hydrogen Mixture Adsorption in Metal-Organic Frameworks J. Phys. Chem. B 2006, 110, 17776-17783
29. Hansen, N.; Agbor, F. A. B.; Keil, F. J. New Force Fields for Nitrous Oxide and Oxygen and Their Application to Phase Equilibria Simulations Fluid Phase Equilib. 2007, 259, 180-188
30. Potoff, J. J.; Siepmann, J. I. Vapor-Liquid Equilibria of Mixtures Containing Alkanes, Carbon Dioxide, and Nitrogen AlChE J. 2001, 47, 1676-1682
31. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: New York, 1989.
32. Wei, N.; Lv, C.; Xu, Z. Wetting of Graphene Oxide: A Molecular Dynamics Study Langmuir 2014, 30, 3572-3578
33. Sun, P.; Zhu, M.; Wang, K.; Zhong, M.; Wei, J.; Wu, D.; Xu, Z.; Zhu, H. Selective Ion Penetration of Graphene Oxide Membranes ACS Nano 2013, 7, 428-437
34. Hockney, R. W.; Eastwood, J. W. Computer Simulation Using Particles; Taylor & Francis: Oxford, U.K., 1989.
35. Erickson, K.; Erni, R.; Lee, Z.; Alem, N.; Gannett, W.; Zettl, A. Determination of the Local Chemical Structure of Graphene Oxide and Reduced Graphene Oxide Adv. Mater. 2010, 22, 4467-4472
36. Pacilé, D.; Meyer, J. C.; Fraile Rodríguez, A.; Papagno, M.; Gómez-Navarro, C.; Sundaram, R. S.; Burghard, M.; Kern, K.; Carbone, C.; Kaiser, U. Electronic Properties and Atomic Structure of Graphene Oxide Membranes Carbon 2011, 49, 966-972
37. Zhou, S.; Bongiorno, A. Origin of the Chemical and Kinetic Stability of Graphene Oxide Sci. Rep. 2013, 3, 2484
38. Kumar, P. V.; Bardhan, N. M.; Tongay, S.; Wu, J.; Belcher, A. M.; Grossman, J. C. Scalable Enhancement of Graphene Oxide Properties by Thermally Driven Phase Transformation Nat. Chem. 2013, 6, 151-158
39. Wilson, N. R.; Pandey, P. A.; Beanland, R.; Young, R. J.; Kinloch, I. A.; Gong, L.; Liu, Z.; Suenaga, K.; Rourke, J. P.; York, S. J.; Sloan, J. Graphene Oxide: Structural Analysis and Application as a Highly Transparent Support for Electron Microscopy ACS Nano 2009, 3, 2547-2556
40. Talyzin, A. V.; Hausmaninger, T.; You, S.; Szabo, T. The Structure of Graphene Oxide Membranes in Liquid Water, Ethanol and Water-Ethanol Mixtures Nanoscale 2014, 6, 272-281
41. Talyzin, A. V.; Luzan, S. M.; Szabó, T.; Chernyshev, D.; Dmitriev, V. Temperature Dependent Structural Breathing of Hydrated Graphite Oxide in H2O Carbon 2011, 49, 1894-1899
42. Yumura, T.; Yamasaki, A. Roles of Water Molecules in Trapping Carbon Dioxide Molecules inside the Interlayer Space of Graphene Oxides Phys. Chem. Chem. Phys. 2014, 16, 9656-9666
43. Rogers, W. A.; Buritz, R. S.; Alpert, D. Diffusion Coefficient, Solubility, and Permeability for Helium in Glass J. Appl. Phys. 1954, 25, 868-875
44. Swope, W. C.; Andersen, H. C. A Molecular Dynamics Method for Calculating the Solubility of Gases in Liquids and the Hydrophobic Hydration of Inert-Gas Atoms in Aqueous Solution J. Phys. Chem. 1984, 88, 6548-6556
45. Liu, Y.; Xie, B.; Xu, Z. Mechanics of Coordinative Crosslinks in Graphene Nanocomposites: A First-Principles Study J. Mater. Chem. 2011, 21, 6707-6712
46. Liu, Y.; Xie, B.; Zhang, Z.; Zheng, Q.; Xu, Z. Mechanical Properties of Graphene Papers J. Mech. Phys. Solids 2012, 60, 591-605
47. Huang, H.; Song, Z.; Wei, N.; Shi, L.; Mao, Y.; Ying, Y.; Sun, L.; Xu, Z.; Peng, X. Ultrafast Viscous Water Flow through Nanostrand-Channelled Graphene Oxide Membranes Nat. Commun. 2013, 4, 3979
48. Keskin, S.; Sholl, D. S. Screening Metal-Organic Framework Materials for Membrane-Based Methane/Carbon Dioxide Separations J. Phys. Chem. C 2007, 111, 14055-14059
49. Jiang, D.-e.; Cooper, V. R.; Dai, S. Porous Graphene as the Ultimate Membrane for Gas Separation Nano Lett. 2009, 9, 4019-4024
50. Du, H.; Li, J.; Zhang, J.; Su, G.; Li, X.; Zhao, Y. Separation of Hydrogen and Nitrogen Gases with Porous Graphene Membrane J. Phys. Chem. C 2011, 115, 23261-23266
51. Koenig, S. P.; Wang, L.; Pellegrino, J.; Bunch, J. S. Selective Molecular Sieving through Porous Graphene Nat. Nanotechnol. 2012, 7, 728-732