Understanding carbon dioxide adsorption in carbon nanotube arrays: Molecular simulation and adsorption measurements

Journal of Physical Chemistry C

Volumn 117, Issue 26, 2013, Pages 13492-13501

  Rahimi, Mahshid ^a   Singh, Jayant K ^a,b   Babu, Deepu J ^a   Schneider, Jörg J ^a   Müller Plathe, Florian ^a  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

^b INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION CAPACITIES; ADSORPTION EXPERIMENT; ADSORPTION MEASUREMENT; CARBON DIOXIDE ADSORPTION; GRAND-CANONICAL MONTE CARLO; ISOSTERIC HEAT OF ADSORPTION; MICROSCOPIC OBSERVATIONS; MOLECULAR SIMULATIONS;

ADSORPTION ISOTHERMS; CARBON DIOXIDE; MONTE CARLO METHODS; TUBES (COMPONENTS);

GAS ADSORPTION;

EID: 84879815011     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp403624c     Document Type: Article

References (34)

1. White, C. M.; Smith, D. H.; Jones, K. L.; Goodman, A. L.; Jikich, S. A.; LacCount, R. B.; DuBose, S. B.; Ozdemir, E.; Morsi, B. I.; Schroeder, K. T. Sequestration of Carbon Dioxide in Coal with Enhanced Coalbed Methane RecoverysA Review Energy Fuels 2005, 19, 659-725
2. Marcott, S. A.; Shakun, J. D.; Clark, P. U.; Mix, A. C. A Reconstruction of Regional and Global Temperature for the Past 11,300 Years Science 2013, 339, 1198-1201
3. Cinke, M.; Li, J.; Bauschlicher, C. W.; Ricca, A.; Meyyappan, M. CO2 Adsorption in Single-Walled Carbon Nanotubes Chem. Phys. Lett. 2003, 376, 761-766
4. Futaba, D. N.; Hata, K.; Namai, T.; Yamada, T.; Mizuno, K.; Hayamizu, Y.; Yumura, M.; Iijima, S. 84% Catalyst Activity of Water-Assisted Growth of Single Walled Carbon Nanotube Forest Characterization by a Statistical and Macroscopic Approach J. Phys. Chem. B 2006, 110, 8035-8038
5. Futaba, D. N.; Hata, K.; Yamada, T.; Hiraoka, T.; Hayamizu, Y.; Kakudate, Y.; Tanaike, O.; Hatori, H.; Yumura, M.; Iijima, S. Shape-Engineerable and Highly Densely Packed Single-Walled Carbon Nanotubes and Their Application as Super-Capacitor Electrodes Nat. Mater. 2006, 5, 987-994
6. Yamada, T.; Namai, T.; Hata, K.; Futaba, D. N.; Mizuno, K.; Fan, J.; Yudasaka, M.; Yumura, M.; Iijima, S. Size-Selective Growth of Double-Walled Carbon Nanotube Forests from Engineered Iron Catalysts Nat. Nanotechnol. 2006, 1, 131-136
7. Huang, L.; Zhang, L.; Shao, Q.; Lu, L.; Lu, X.; Jiang, S.; Shen, W. Simulations of Binary Mixture Adsorption of Carbon Dioxide and Methane in Carbon Nanotubes: Temperature, Pressure, and Pore Size Effects J. Phys. Chem. C 2007, 111, 11912-11920
8. Skoulidas, A. I.; Sholl, D. S.; Johnson, J. K. Adsorption and Diffusion of Carbon Dioxide and Nitrogen through Single-Walled Carbon Nanotube Membranes J. Chem. Phys. 2006, 124, 054708-054715
9. Einarsson, E.; Shiozawa, H.; Kramberger, C.; Rummeli, M. H.; Gruneis, A.; Pichler, T.; Maruyama, S. Revealing the Small Bundle Internal Structure J. Phys. Chem. C 2007, 111, 17861-17864
10. Mahdizadeh, S. J.; Tayyari, S. F. Influence of Temperature, Pressure, Nanotube's Diameter and Intertube Distance on Methane Adsorption in Homogeneous Armchair Open-Ended SWCNT Triangular Arrays Theor. Chem. Acc. 2011, 128, 231-240
11. Kowalczyk, P.; Furmaniak, S.; Gauden, P. A.; Terzyk, A. P. Optimal Single-Walled Carbon Nanotube Vessels for Short-Term Reversible Storage of Carbon Dioxide at Ambient Temperatures J. Phys. Chem. C 2010, 114, 21465-21473
12. Cruz, J. A. L. F.; Esteves, I. A. A. C.; Agnihotri, S.; Mota, J. P. B. Adsorption Equilibria of Light Organics on Single-Walled Carbon Nanotube Heterogeneous Bundles: Thermodynamics Aspects J. Phys. Chem. C 2011, 115, 2622-2629
13. Cruz, J. A. L. F.; Esteves, I. A. A. C.; Mota, J. P. B. Adsorption of Light Alkanes and Alkenes onto Single-Walled Carbon Nanotube Bundles: Langmuirian Analysis and Molecular Simulations Colloids Surf., A 2010, 357, 43-52
14. Cruz, J. A. L. F.; Esteves, I. A. A. C.; Mota, J. P. B.; Agnihotri, S.; Müller, E. A. A Molecular Simulation Study of Propane and Propylene Adsorption onto Single-Walled Carbon Nanotube Bundles J. Nanosci. Nanotechnol. 2011, 10 (4) 2537-2546
15. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules J. Am. Chem. Soc. 1995, 117, 5179-5197
16. Hummer, G.; Rasaiah, J. C.; Noworyta, J. P. Water Conduction Through the Hydrophobic Channel of a Carbon Nanotube Nature 2001, 414, 188-190
17. Harris, J. G.; Yung, K. H. Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model J. Phys. Chem. 1995, 99 (31) 12021-12024
18. Do, D. D.; Do, H. D. Modeling of Adsorption on Nongraphitized Carbon Surface: GCMC Simulation Studies and Comparison with Experimental Data J. Phys. Chem. B 2006, 110, 17531-17538
19. Liua, Z.; Horikawa, T.; Do, D. D.; Nicholson, D. Packing Effects on Argon and Methanol Adsorption Inside Graphitic Cylindrical and Slit Pores: A GCMC Simulation Study J. Colloid Interface Sci. 2012, 368, 474-487
20. Babarao, R.; Hu, Z.; Jiang, J.; Chempath, S.; Sandler, S. I. Storage and Separation of CO2 and CH4 in Silicate, C168 Schwarzite and IRMOF-1: A Comparative Study from Monte Carlo Simulation Langmuir 2007, 23 (2) 659-666
21. Hata, K.; Futaba, D. N.; Mizuno, K.; Namai, T.; Yumura, M.; Iijima, S. Water-Assisted Highly Efficient Synthesis of Impurity-Free Single-Walled Carbon Nanotubes Science 2004, 306, 1362-1364
22. Ci, L.; Vajtai, R.; Ajayan, P. M. Vertically Aligned Large-Diameter Double-Walled Carbon Nanotube Arrays Having Ultralow Density J. Phys. Chem. C 2007, 111, 9077-9080
23. Joshi, R.; Engstler, J.; Houben, L.; Bar Sadan, M.; Weidenkaff, A.; Mandaliev, P.; Issanin, A.; Schneider, J. J. Catalyst Composition, Morphology and Reaction Pathway in the Growth of "Super-Long" Carbon Nanotubes ChemCatChem 2010, 2 (9) 1069-1073
24. Ravikovitch, P. I.; Vishnyakov, A.; Russo, R.; Neimark, A. V. Unified Approach to Pore Size Characterization of Microporous Carbonaceous Materials from N2, Ar, and CO2 Adsorption Isotherms Langmuir 2000, 16 (6) 2311-2320
25. Ravikovitch, P. I.; Neimark, A. V. Density Functional Theory Model of Adsorption on Amorphous and Microporous Silica Materials Langmuir 2006, 22, 11171-11179
26. Brunauer, S.; Emmett, P. H.; Teller, E. Adsorption of Gases in Multimolecular Layers J. Am. Chem. Soc. 1938, 60, 309-319
27. Keller, J. U.; Staudt, R. Gas Adsorption Equilibria: Experimental Methods and Adsorptive Isotherms; Springer: New York, 2005.
28. Ren, X.; Chen, C.; Nagatsu, M.; Wang, X. Carbon Nanotubes as Adsorbents in Environmental Pollution Management: A Review Chem. Eng. J. 2011, 170, 395-410
29. Yang, Q.-H.; P-X., H.; Bai, S.; Wang, M.-Z.; Cheng, H.-M. Adsorption and Capillarity of Nitrogen in Aggregated Multi-Walled Carbon Nanotubes Chem. Phys. Lett. 2001, 345, 18-24
30. Li, Z.; Pan, Z.; Dai, S. Nitrogen Adsorption Characterization of Aligned Multiwalled Carbon Nanotubes and Their Acid Modification J. Colloid Interface Sci. 2004, 277, 35-42
31. Inoue, S.; Ichikuni, N.; Suzuki, T.; Uematsu, T.; K., K. Capillary Condensation of N2 on Multiwall Carbon Nanotubes J. Phys. Chem. B 1998, 102, 4689-4692
32. Thommes, M. Physical Adsorption Characterization of Nanoporous Materials Chemie Ingenieur Technik 2010, 82, 1059-1073
33. Talapatra, S.; Migone, A. D. Adsorption of Methane on Bundles of Closed-Ended Single-Wall Carbon Nanotubes Phys. Rev. B 2002, 65, 045416-045422
34. Johnson, M. R.; Rols, S.; Wass, P.; Muris, M.; Bienfait, M.; Zeppenfeld, P.; Dupont-Pavlovsky, N. Neutron Diffraction and Numerical Modelling Investigation of Methane Adsorption on Bundles of Carbon Nanotubes Chem. Phys. 2003, 293, 217-230