The effect of temperature and topological defects on H2 adsorption on carbon nanotubes

International Journal of Hydrogen Energy

Volumn 36, Issue 20, 2011, Pages 13250-13254

  Zolfaghari, A ^a   Pourhossein, P ^a   Jooya, H Z ^a  

^a CHEMISTRY AND CHEMICAL ENGINEERING RESEARCH CENTER OF IRAN   (Iran)

Author keywords

Hydrogen storage; Molecular dynamics simulation; Single walled carbon nanotube; Topological defect

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION/DESORPTION; BOND ORDERS; CARBON ATOMS; EFFECT OF TEMPERATURE; INTERATOMIC INTERACTIONS; INTERMOLECULAR FORCES; INTERSTITIAL DEFECTS; LENNARD-JONES POTENTIAL; MOLECULAR DYNAMICS SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR HYDROGEN; NANOTUBE WALLS; OPERATING TEMPERATURE; SINGLE-WALLED CARBON; STORAGE CAPACITY; TERSOFF POTENTIAL; TOPOLOGICAL DEFECT; VACANCY DEFECTS;

CARBON; CHEMICAL BONDS; CRYSTAL DEFECTS; DYNAMICS; HYDROGEN; HYDROGEN STORAGE; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PHYSISORPTION; TEMPERATURE; TOPOLOGY; VACANCIES;

SINGLE-WALLED CARBON NANOTUBES (SWCN);

EID: 80052938498     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2010.08.086     Document Type: Article

References (32)

1. A.C. Dillon, K.M. Jones, T.A. Bekkedahl, C.H. Kiang, D.S. Bethune, and M.J. Heben Storage of hydrogen in single-walled carbon nanotubes Nature 386 1997 377 379 (Pubitemid 27154473)
2. M. Shiraishi, T. Takenobu, and M. Ata Gas-solid interactions in the hydrogen/single-walled carbon nanotubes systems Chem Phys Lett 367 2003 633 636
3. P. Sudan, A. Zuttel, Ph Mauron, Ch Emmenegger, P. Wenger, and L. Schlapbach Physisorption of hydrogen in single-wall carbon nanotubes Carbon 41 2003 2377 2383
4. H. Cheng, A.C. Cooper, G.P. Pez, M.K. Kostov, P. Piotrowski, and S. Stuart Molecular dynamics simulations on the effects of diameter and chirality on hydrogen adsorption in single- walled carbon nanotubes J Phys Chem B 109 2005 3780 3786
5. H. Cheng, G. Pez, and A. Cooper Mechanism of hydrogen sorption in single-walled carbon nanotubes J Am Chem Soc 123 2001 5845 5846 (Pubitemid 32904737)
6. I. Efremenko, and M. Sheintuch Enthalpy and entropy effects in hydrogen adsorption on carbon nanotubes Langmuir 21 2005 6282 6288 (Pubitemid 41006440)
7. M. Hirscher, M. Becher, M. Haluska, F.V. Zeppelin, X. Chen, and U. Dettlaff-Weglikowska Are carbon nanostructures an efficient hydrogen storage medium J Alloys Compd 356-357 2003 433 437
8. Q. Wang, and J.K. Johnson Optimization of carbon nanotube arrays for hydrogen adsorption J Phys Chem B 103 1999 4809 4813 (Pubitemid 129702604)
9. Y. Xia, J.Z. Zhu, M. Zhao, F. Li, B. Huang, and Y. Ji Enhancement of hydrogen physisorption on single-walled carbon nanotubes resulting from defects created by carbon bombardment Phys Rev B 71 2005 075412
10. C. Gu, G.H. Gao, and Y.X. Yu Density functional study of hydrogen adsorption at low temperatures J Chem Phys 119 2003 488 495
11. M.T. Knippenberg, S.J. Stuart, A.C. Cooper, G.P. Pez, and H. Cheng Physical adsorption strength in open systems J Phys Chem B 110 13 2006 22957 22960 (Pubitemid 46063807)
12. L. Valentini, I. Armentano, L. Lozzi, S. Santucci, and J.M. Kenny Interaction of methane with carbon nanotube thin films: role of defects and oxygen adsorption Mater Sci Eng C 24 2004 527 533 (Pubitemid 38616268)
13. Z. Zhou, X. Gao, J. Yan, and D. Song Doping effects of B and N on hydrogen adsorption in single-walled carbon nanotubes through density functional calculations Carbon 44 2006 939 947 (Pubitemid 43064010)
14. A. Hashimoto, K. Suenaga, A. Gloter, K. Urita, and S. Iijima Direct evidence for atomic defects in graphene layers Nature 430 2004 870 873 (Pubitemid 39119210)
15. A. Lu, and B.C. Pan Nature of single vacancy in achiral carbon nanotubes Phys Rev Lett 92 2004 105504
16. J. Rossato, R.J. Baierle, A. Fazzio, and R. Mota Vacancy formation process in carbon nanotubes Nano Lett 5 2005 197 200
17. A. Hirsch Functionalization of single-walled carbon nanotubes Angew Chem Int Ed 41 2002 1853 1859 (Pubitemid 34619593)
18. 60 and some related species Chem Phys Lett 128 1986 501 503
19. M.B. Nardelli, B.I. Yakobson, and J. Bernholc Brittle and ductile behavior in carbon nanotubes Phys Rev Lett 81 1998 4656 4659 (Pubitemid 128626957)
20. V.H. Crespi, M.L. Cohen, and A. Rubio In situ band gap engineering of carbon nanotubes Phys Rev Lett 79 1997 2093
21. S.L. Mielke, D. Troya, S. Zhang, J.L. Li, S. Xiao, and R. Car The role of vacancy defects and holes in the fracture of carbon nanotubes Chem Phys Lett 390 2004 413 420
22. A. Zolfaghari, F. Hashemi, P. Pourhossein, and H.Z. Jooya Molecular dynamics simulations on the effect of temperature and loading in H2 exohedral adsorption on (3, 3) and (9, 9) SWCNTs Int J Hydrogen Energy 32 2007 4889 4893 (Pubitemid 350180247)
23. X. Zhao, Y. Liu, S. Inoue, T. Suzuki, R.O. Jones, and Y. Ando Smallest carbon nanotube is 3 in diameter Phys Rev Lett 92 2004 125502
24. Q. Wang, and J.K. Johnson Molecular simulation of hydrogen adsorption in single walled carbon nanotubes and idealized carbon slit pores J Chem Phys 110 1999 577 586 (Pubitemid 129708084)
25. M.K. Kostov, H. Cheng, A.C. Cooper, and G.P. Pez Influence of carbon curvature on molecular adsorption in carbon-based materials: a force field approach Phys Rev Lett 89 2002 146105
26. J. Tersoff Modeling solid-state chemistry: interatomic potentials for multicomponent systems Phys Rev B 39 1989 5566 5568
27. K. Matsunaga, and Y. Iwamoto Molecular dynamics study of atomic structure and diffusion behavior in amorphous silicon nitride containing boron J Am Ceram Soc 84 2001 2213 2219 (Pubitemid 33670375)
28. E. Melancon, and P. Benard Theoretical study of the contribution of physisorption to the low-pressure adsorption of hydrogen on carbon nanotubes Langmuir 20 2004 7852 7859
29. DL-POLY is a package of molecular simulation routines written by W. Smith and T.R. Forester. Copyright CCLRC for the Central Laboratory of the Research Councils, Daresbury Laboratory at Daresbury, Nr. Warrington, 1996.
30. S.K. Bhatia, and A.L. Myers Optimum conditions for adsorptive storage Langmuir 22 2006 1688 1700
31. H. Takagi, H. Hatori, Y. Soneda, N. Yoshizawa, and Y. Yamada Adsorptive hydrogen storage in carbon and porous materials Mater Sci Eng B 108 2004 143 147
32. Y.F. Yin, T. Mays, and B. McEnaney Molecular simulations of hydrogen storage in carbon nanotube arrays Langmuir 16 2000 10521 10527 (Pubitemid 32086312)