Charged fullerenes as high-capacity hydrogen storage media

Nano Letters

Volumn 7, Issue 9, 2007, Pages 2578-2583

  Yoon, Mina ^a,b   Yang, Shenyuan ^b,c   Wang, Enge ^c   Zheng, Zhenyu ^a,b  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF TENNESSEE   (United States)

^c INSTITUTE OF PHYSICS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING SITES; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; HYDROGEN STORAGE; POLARIZATION; THERMOANALYSIS;

CHARGED FULLERENES; FIRST-PRINCIPLES CALCULATIONS; HYDROGEN STORAGE MEDIA; MOLECULAR HYDROGEN; ROOM-TEMPERATURE;

FULLERENES;

FULLERENE DERIVATIVE; HYDROGEN; NANOMATERIAL;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ENERGY TRANSFER; HYDROGEN BOND; ISOLATION AND PURIFICATION; METHODOLOGY; NANOTECHNOLOGY; PARTICLE SIZE; POWER SUPPLY; ULTRASTRUCTURE;

COMPUTER SIMULATION; ELECTRIC POWER SUPPLIES; ENERGY TRANSFER; FULLERENES; HYDROGEN; HYDROGEN BONDING; MODELS, CHEMICAL; MODELS, MOLECULAR; NANOSTRUCTURES; NANOTECHNOLOGY; PARTICLE SIZE;

EID: 34948880296     PISSN: 15306984     EISSN: None     Source Type: Journal    
DOI: 10.1021/nl070809a     Document Type: Article

References (44)

1. Schlapbach, L.; Züttel, A. Nature 2001, 414, 353.
2. Schüth, F.; Bogdanović, B.; Felderhoff, M. Chem. Commun. 2004, 2249.
3. Seayad, A. M.; Antonelli, D. M. Adv. Mater. 2004, 16, 765.
4. http://www.eere.energy.gov/hydrogenandfuelcells/.
5. Li, J.; Furuta, T.; Goto, H.; Ohashi, T.; Fujiwara, Y.; Yip, S. J. Chem. Phys. 2003, 119, 2376.
6. Züttel, A.; Sudan, P.; Mauron, Ph.; Kiyobayashi, T.; Emmenegger, Ch.; Schlapbach, L. Int. J. Hydrogen Energy 2002, 27, 203.
7. Tang, C.; Bando, Y.; Ding, X.; Qi, S.; Golberg, D. J. Am. Chem. Soc. 2002, 124, 14550;
8. Chen, J.; Li, S.-L.; Tao, Z.-L.; Shen, Y.-T.; Cui, C.-X. J. Am. Chem. Soc. 2003, 125, 5284.
9. Meng, S.; Kaxiras, E.; Zhang, Z. Nano Lett. 2007, 7, 663.
10. Rosi, N. L.; Eckert, J.; Eddaoudi, M.; Vodak, D. T.; Kim, J.; O'Keeffe, M.; Yaghi, O. M. Science 2003, 300, 319.
11. Ye, Y.; Ahn, C. C.; Witham, C.; Fultz, B.; Liu, J.; Rinzler, A. G.; Colbert, D.; Smith, K. A.; Smalley, R. E. Appl. Phys. Lett. 1999, 74, 2307.
12. Gordon, P. A.; Saeger, R. B. Ind. Eng. Chem. Res. 1999, 38, 4647.
13. Yildirim, T.; Ciraci, S. Phys. Rev. Lett. 2005, 94, 175501.
14. Yildirim, T.; Íñiguez, J.; Ciraci, S. Phys. Rev. B 2005, 72, 153403.
15. Zhao, Y.; Kim, Y.-H.; Dillon, A. C.; Heben, M. J.; Zhang, S. B. Phys. Rev. Lett. 2005, 94, 155504.
16. Zhang, Y.; Dai, H. Appl. Phys. Lett. 2000, 77, 3015.
17. Sun, Q.; Wang, Q.; Jena, P.; Kawazoe, Y. J. Am. Chem. Soc. 2005, 127, 14582.
18. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169.
19. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566.
20. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
21. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953.
22. Kress, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
23. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
24. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13 244.
25. Makov, G.; Payne, M. C. Phys. Rev. B 1995, 51, 4014.
26. Neugebauer, J.; Scheffler, M. Phys. Rev. B 1992, 46, 16067.
27. Kresse, G.; Furthmüller, J. VASP the Guide; Vienna University of Technology: Vienna, 1999; Chapter 8.6, http://cms.mpi.univie.ac.at/VASP/.
28. The different behaviors between positively and negatively charged systems in supercell calculations were discussed previously. For example, see: Shim, J.; Lee, E.-K.; Lee, Y. J.; Nieminen, R. M. Phys. Rev. B 2005, 71, 035206.
29. Balamurugan, D.; Prasad, R. Phys. Rev. B 2006, 73, 235415.
30. Schmalz, T. G.; Seitz, W. A.; Klein, D. J.; Hite, G. E. Chem. Phys. Lett. 1986, 130, 203.
31. Klein, D. J.; Schmalz, T. G.; Hite, G. E.; Seitz, W. A. J. Am. Chem. Soc. 1986, 108, 1301.
32. Dresselhaus, M. S.; Dresselhaus, G.; Eklund, P. C. Science of Fullerenes and Carbon Nanotubes; Academic Press: San Diego, CA, 1996.
33. Walch, B.; Cocke, C. L.; Voelpel, R.; Salzborn, E. Phys. Rev. Lett. 1994, 72, 1439.
34. Jin, J.; Khemliche, H.; Prior, M. H. Phys. Rev. A 1996, 53, 615.
35. Hettich, R. L.; Compton, R. N.; Ritchie, R. H. Phys. Rev. Lett. 1991, 67, 1242.
36. Xie, R.-H.; Bryant, G. W.; Zhao, J.; Smith, V. H.; Di Carlo, A.; Pecchia, A., Jr. Phys. Rev. Lett. 2003, 90, 206602.
37. Shinohara, H. Rep. Prog. Phys. 2000, 63, 843.
38. A previous study based on classical interaction potentials showed that charged single wall carbon nanotubes are not suitable materials for hydrogen storage under ambient conditions unless unrealistically high charges are imposed on the tubes. See: Simonyan, V. V.; Diep, P.; Johnson, J. K. J. Chem. Phys. 1999, 111, 9778.
39. Jackson, J. D. Classical Electrodynamics; John Wiley: New York, 1975.
40. Mura, M. E.; Smith, D. A. Chem. Phys. Lett. 1993, 203, 578
41. and references therein. Saika, A.; Musher, J. I.; Ando, T. J. Chem. Phys. 1970, 53, 4137.
42. Poll, J. D.; Hunt, J. L. Can. J. Phys. 1985, 63, 84.
43. Kim, Y.-H.; Zhao, Y.; Williamson, A.; Heben, M. J.; Zhang, S. B. Phys. Rev. Lett. 2006, 96, 016102.
44. Gensterblum, G.; Pireaux, J. J.; Thiry, P. A.; Caudano, R.; Vigneron, J. P.; Lambin, Ph.; Lucas, A. A.; Krätschmer, W. Phys. Rev. Lett. 1991, 67, 2171.