Hydrogen storage in yttrium-decorated single walled carbon nanotube

Journal of Physical Chemistry C

Volumn 116, Issue 42, 2012, Pages 22502-22508

  Chakraborty, Brahmananda ^a   Modak, P ^a   Banerjee, S ^b  

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

^b DEPARTMENT OF ATOMIC ENERGY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTERING EFFECT; FIRST PRINCIPLES ELECTRONIC STRUCTURE; HYDROGEN ADSORPTION; HYDROGEN DESORPTION; HYDROGEN MOLECULE; HYDROGEN STORAGE DEVICE; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; ROOM TEMPERATURE; STRUCTURAL STABILITIES;

ATOMS; CARBON NANOTUBES; DESORPTION; ELECTRONIC STRUCTURE; HYDROGEN; MOLECULAR DYNAMICS; STABILITY; VIRTUAL STORAGE; YTTRIUM;

HYDROGEN STORAGE;

EID: 84867883895     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp3036296     Document Type: Article

References (31)

1. http://www.energy.gov (accessed 15 September 2012).
2. http://www.iphe.net (accessed 15 September 2012).
3. Pupysheva, O. V.; Farajian, A. A.; Yakobson, B. I. Nano Lett. 2008, 8, 767-774
4. Patchkovskii, S.; Tse, J. S.; Yurchenko, S. N.; Zhechkov, L.; Heine, T.; Seifert, G. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 10439-10444
5. Muniz, A. R.; Singh, T.; Maroudas, D. Appl. Phys. Lett. 2009, 94, 103108-103110
6. Tada, K.; Furuya, S.; Watanabe, K. Phys. Rev. B 2001, 63, 155405-155408
7. Li, J.; Furuta, T.; Goto, H.; Ohashi, T.; Fujiwara, Y.; Yip, S. J. Chem. Phys. 2003, 119, 2376-2385
8. Hirscher, M.; Becher, M.; Haluska, M.; Dettlaff-Weglikowska, U.; Quintel, A.; Duesberg, G. S.; Choi, Y. M.; Downes, P.; Hulman, M.; Roth, S. Appl. Phys. A: Mater. Sci. Process. 2001, 72, 129-132
9. Dagani, R. Chem. Eng. News 2002, 80, 25-28
10. Yildirim, T.; Ciraci, S. Phys. Rev. Lett. 2005, 94, 175501-175504
11. Durgun, E.; Ciraci, S.; Yildirim, T. Phys. Rev. B 2008, 77, 085405-085413
12. Yildirim, T.; Iniguez, J.; Ciraci, S. Phys. Rev. B 2005, 72, 153403-153406
13. Ataca, C.; Aktürk, E.; Ciraci, S. Phys. Rev. B 2009, 79, R041406-041409
14. Sankaran, M.; Viswanathan, B. Carbon 2006, 44, 2816-2821
15. Chen, P.; Wu, X.; Lin, J.; Tan, K. L. Science 1999, 285, 91-93
16. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, R558-561
17. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251-14269
18. Kresse, G.; Furthmüller, J. J. Comput. Mater. Sci. 1996, 6, 15-50
19. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169-11186
20. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
21. Martin, R. M. Electronic Structure: Basic Theory and Practical Methods; Cambridge University Press: Cambridge, U.K., 2004.
22. Kelkkanen, A. K.; Lundqvist, B. I.; Norskov, J. K. J. Chem. Phys. 2009, 131, 046102-046103
23. Buhl, M.; Reimann, C.; Pantazis, D. A.; Bredow, T.; Neese, F. J. Chem. Theo. Compu. 2008, 4, 1449-1459
24. Monkhorst, J. H.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192
25. Nosè, S. Mol. Phys. 1984, 52, 255-268
26. Yang, C. K.; Zhao, J.; Lu, J. P. Nano Lett. 2004, 4, 561-563
27. Lide, D. R. Handbook of Chemistry and Physics; CRC: New York, 1994.
28. Lee, H.; Choi, W. I.; Nguyen, M. C.; Cha, M. H.; Moon, E.; Ihm, J. Phys. Rev. B 2007, 76, 195110-195116
29. Grimme, S. J. Comput. Chem. 2006, 27, 1787-1799
30. Modak, P.; Chakraborty, B; Banerjee, S. J. Phys.: Condens. Matter 2012, 24, 185505-185514
31. Arnaldsen, A.; Tang, W.; Henkelman, G. Bader charge analysis, http://theory.cm.utexas.edu/bader/ (accessed 15 September 2012).