Interferents for hydrogen storage on a graphene sheet decorated with nickel: A DFT study

International Journal of Hydrogen Energy

Volumn 36, Issue 5, 2011, Pages 3537-3546

  Sigal, A ^a   Rojas, M I ^a   Leiva, E P M ^a  

^a UNIVERSIDAD NACIONAL DE CÓRDOBA   (Argentina)

Author keywords

Competitive adsorption; Graphene; Hydrogen storage; Nickel

Indexed keywords

ADSORBED OXYGEN; COMPETITIVE ADSORPTION; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT STUDY; GRAPHENE SHEETS; HYDRIDE FORMATION; HYDROGEN STORAGE CAPACITIES; HYDROGEN STORAGE MATERIALS; INTERFERENTS; PRACTICAL USE;

ADSORPTION; DENSITY FUNCTIONAL THEORY; GRAPHENE; HYDROGEN; NICKEL; OXYGEN; STORAGE (MATERIALS);

HYDROGEN STORAGE;

EID: 79952244123     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2010.12.024     Document Type: Article

References (30)

1. W.C. Xu, K. Takahashi, Y. Matsuo, Y. Hattori, M. Kumagai, and S. Ishiyama Investigation of hydrogen storage capacity of various carbon materials Int J Hydrogen Energy 32 2007 2504 2512 (Pubitemid 47304482)
2. J. Tollefson Hydrogen vehicles: fuel of the future? Nature 464 2010 1262 1264
3. 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)
4. S. Patchkovskii, J.S. Tse, S.N. Yurchenko, L. Zhechkov, T. Heine, and G. Seifert Graphene nanostructures as tunable storage media for molecular hydrogen PNAS 102 2005 10439 10444 (Pubitemid 41061572)
5. Y. Yürüm, A. Taralp, and T.N. Veziroglu Storage of hydrogen in nanostructured carbon materials Int J Hydrogen Energy 34 2009 3784
6. E. Durgun, S. Dag, V.M.K. Bagci, O. Gulseren, T. Yildirim, and S. Ciraci Systematic study of adsorption of single atoms on a carbon nanotube Phys Rev B 67 2003 201401 201404
7. T. Yildirim, and S. Ciraci Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium Phys Rev Lett 94 2005 175501 175504
8. M.I. Rojas, and E.P.M. Leiva Density functional theory study of a graphene sheet modified with titanium in contact with different adsorbates Phys Rev B 76 2007 155415
9. A. Felten, I. Suarez-Martinez, X. Ke, G. Van Tendeloo, J. Ghijsen, and J.J. Pireaux The role of oxygen at the interface between titanium and carbon nanotubes Chem Phys Chem 10 2009 1799 1804
10. H.S. Kim, H. Lee, K.S. Han, J.H. Kim, M.S. Song, and M.S. Park Hydrogen storage in Ni nanoparticle-dispersed multiwalled carbon nanotubes J Phys Chem B 109 2005 8983
11. J.W. Lee, H.S. Kim, J.Y. Lee, and J.K. Kanga Hydrogen storage and desorption properties of Ni-dispersed carbon nanotubes Appl Phys Lett 88 2006 143126
12. M. Zielinski, R. Wojcieszak, S. Monteverdi, M. Mercy, and M.M. Bettahar Hydrogen storage in nickel catalysts supported on activated carbon Int J Hydrogen Energy 32 2007 1024
13. M. Ni, L. Huang, L. Guo, and Z. Zeng Hydrogen storage in Li-doped charged single-walled carbon nanotubes Int J Hydrogen Energy 35 2010 3546
14. 2 Int J Hydrogen Energy 35 2010 2368
15. P. Ayala, F.L. Freire, L. Gu, D.J. Smith, I.G. Solórzano, and D.W. Macedo Decorating carbon nanotubes with nanostructured nickel particles via chemical methods Chem Phys Lett 431 2006 104 109 (Pubitemid 44632982)
16. P. Ordejón, E. Artacho, and J.M. Soler Self-consistent order-N density-functional calculations for very large systems Phys Rev B 53 1996 R10441
17. J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, and P. Ordejón The SIESTA method for ab initio order-N materials simulation J Phys Condens Matter 14 2002 2745
18. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys Rev Lett 77 1996 3865
19. N. Troullier, and J.L. Martins Efficient pseudopotentials for plane-wave calculations Phys Rev B 43 1991 1993
20. L. Kleinman, and D.M. Bylander Efficacious form for model pseudopotentials Phys Rev Lett 48 1982 1425
21. S.G. Louie, S. Froyen, and M.L. Cohen Nonlinear ionic pseudopotentials in spin-density-functional calculations Phys Rev B 26 1982 1738
22. J. Junquera, O. Paz, D. Sánchez-Portal, and E. Artacho Numerical atomic orbitals for linear-scaling calculations Phys Rev B 64 2001 235111
23. W.H. Press, B.P. Flannery, S.A. Teukolsky, and W.T. Vetterling Numerical recipes: the art of scientific computing 1986 Cambridge University Press England
24. G. Henkelman, B.P. Uberuaga, and H. Jonsson A climbing image nudged elastic band method for finding saddle points and minimum energy paths J Chem Phys 113 2000 9901 9904 (Pubitemid 32076883)
25. G. Henkelman, and H. Jonsson Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points J Chem Phys 113 2000 9978 9985 (Pubitemid 32076892)
26. N. Mei-Yan, W. Xian-Long, and Z. Zhi Interaction of hydrogen molecules on Ni-doped single-walled carbon nanotube Chin Phys B 18 2009 357
27. A. Ishii, M. Yamamoto, H. Asano, and K. Fujiwara DFT calculation for adatom adsorption on graphene sheet as a prototype of carbon nanotube functionalization J Phys Conf Ser 100 2008 52087
28. M. Menon, A.N. Andriotis, and G.E. Froudakis Curvature dependence of the metal catalyst atom interaction with carbon nanotubes walls Chem Phys Lett 320 2000 425 434
29. Z.M. Ao, and F.M. Peeters Electric field activated hydrogen dissociative adsorption to nitrogen-doped graphene J Phys Chem C 114 2010 14503 14509
30. Z.M. Ao, and F.M. Peeters Electric field: a catalyst for hydrogenation of graphene Appl Phys Lett 96 2010 253106