Hydrogen storage in Li and Ti decorated borazine: A first-principles study

Journal of Applied Physics

Volumn 108, Issue 6, 2010, Pages

  Li, Meng ^a   Li, Jinming ^a,b   Sun, Qiang ^a   Jia, Yu ^a  

^a ZHENGZHOU UNIVERSITY   (China)

^b Henan Institute of Education   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION/DESORPTION; BORAZINE; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; HYDROGEN MOLECULE; HYDROGEN STORAGE CAPACITIES; INORGANIC MOLECULES; NEAR-AMBIENT TEMPERATURES;

ADSORPTION; DENSITY FUNCTIONAL THEORY; HYDROGEN; SODIUM; TEMPERATURE;

HYDROGEN STORAGE;

EID: 77957745705     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3488645     Document Type: Article

References (36)

1. J. Alper, Science SCIEAS 0036-8075 299, 1686 (2003). 10.1126/science.299. 5613.1686 (Pubitemid 36337185)
2. R. Coontz and B. Hanson, Science SCIEAS 0036-8075 305, 957 (2004). 10.1126/science.305.5686.957 (Pubitemid 39071757)
3. L. Schlapbach and A. Züttel, Nature (London) NATUAS 0028-0836 414, 353 (2001). 10.1038/35104634 (Pubitemid 33097818)
4. Available from, http://www.eere.energy.gov/hydrogenandfuelcells/
5. J. Li, T. Furuta, H. Goto, T. Ohashi, Y. Fujiwara, and S. Yip, J. Chem. Phys. JCPSA6 0021-9606 119, 2376 (2003). 10.1063/1.1582831
6. C. Ataca, E. Akturk, S. Ciraci, and H. Ustunel, Appl. Phys. Lett. APPLAB 0003-6951 93, 043123 (2008). 10.1063/1.2963976
7. C. Ataca, E. Akturk, and S. Ciraci, Phys. Rev. B PLRBAQ 0556-2805 79, 041406 (2009). 10.1103/PhysRevB.79.041406
8. G. Kim, S. -H. Jhi, and N. Park, Appl. Phys. Lett. APPLAB 0003-6951 92, 013106 (2008). 10.1063/1.2828976
9. G. Kim, S. -H. Jhi, N. Park, S. G. Louie, and M. L. Cohen, Phys. Rev. B PLRBAQ 0556-2805 78, 085408 (2008). 10.1103/PhysRevB.78.085408
10. G. Kim, S. -H. Jhi, S. Lim, and N. Park, Phys. Rev. B PLRBAQ 0556-2805 79, 155437 (2009). 10.1103/PhysRevB.79.155437
11. S. Dag, Y. Ozturk, S. Ciraci, and T. Yildirim, Phys. Rev. B PLRBAQ 0556-2805 72, 155404 (2005). 10.1103/PhysRevB.72.155404 (Pubitemid 43022266)
12. T. Yildirim and S. Ciraci, Phys. Rev. Lett. PRLTAO 0031-9007 94, 175501 (2005). 10.1103/PhysRevLett.94.175501 (Pubitemid 41492274)
13. C. Cao, Y. He, and H. -P. Cheng, Phys. Rev. B PLRBAQ 0556-2805 77, 045412 (2008). 10.1103/PhysRevB.77.045412
14. L. Chen, Y. Zhang, N. Koratkar, P. Jena, and S. K. Nayak, Phys. Rev. B PLRBAQ 0556-2805 77, 033405 (2008). 10.1103/PhysRevB.77.033405
15. E. Durgun, S. Ciraci, and T. Yildirim, Phys. Rev. B PLRBAQ 0556-2805 77, 085405 (2008). 10.1103/PhysRevB.77.085405
16. A. G. Lipson, B. F. Lyakhov, E. I. Saunin, and A. Y. Tsivadze, Phys. Rev. B PLRBAQ 0556-2805 77, 081405 (2008). 10.1103/PhysRevB.77.081405
17. X. Yang, R. Q. Zhang, and J. Ni, Phys. Rev. B PLRBAQ 0556-2805 79, 075431 (2009). 10.1103/PhysRevB.79.075431
18. M. Yoon, S. Y. Yang, C. Hicke, E. G. Wang, D. Geohegan, and Z. Y. Zhang, Phys. Rev. Lett. PRLTAO 0031-9007 100, 206806 (2008). 10.1103/PhysRevLett.100. 206806 (Pubitemid 351725946)
19. H. Lee, J. Li, G. Zhou, W. Duan, G. Kim, and J. Ihm, Phys. Rev. B PLRBAQ 0556-2805 77, 235101 (2008). 10.1103/PhysRevB.77.235101
20. S. Y. Yang, M. Yoon, E. G. Wang, and Z. Y. Zhang, J. Chem. Phys. JCPSA6 0021-9606 129, 134707 (2008). 10.1063/1.2981043
21. K. R. S. Chandrakumar and S. K. Ghosh, Nano Lett. NALEFD 1530-6984 8, 13 (2008). 10.1021/nl071456i (Pubitemid 351177768)
22. Y. -H. Kim, Y. Zhao, A. Williamson, M. J. Heben, and S. B. Zhang, Phys. Rev. Lett. PRLTAO 0031-9007 96, 016102 (2006). 10.1103/PhysRevLett.96.016102 (Pubitemid 43248372)
23. Y. Zhao, Y. -H. Kim, A. C. Dillon, M. J. Heben, and S. B. Zhang, Phys. Rev. Lett. PRLTAO 0031-9007 94, 155504 (2005). 10.1103/PhysRevLett.94.155504 (Pubitemid 40620379)
24. E. Durgun, Y. R. Jang, and S. Ciraci, Phys. Rev. B PLRBAQ 0556-2805 76, 073413 (2007). 10.1103/PhysRevB.76.073413
25. S. -H. Jhi, Phys. Rev. B PLRBAQ 0556-2805 74, 155424 (2006). 10.1103/PhysRevB.74.155424 (Pubitemid 44607499)
26. J. Rossato, R. J. Baierle, T. M. Schmidt, and A. Fazzio, Phys. Rev. B PLRBAQ 0556-2805 77, 035129 (2008). 10.1103/PhysRevB.77.035129
27. E. Durgun, S. Ciraci, W. Zhou, and T. Yildirim, Phys. Rev. Lett. PRLTAO 0031-9007 97, 226102 (2006). 10.1103/PhysRevLett.97.226102 (Pubitemid 44853868)
28. H. Lee, W. I. Choi, and J. Ihm, Phys. Rev. Lett. PRLTAO 0031-9007 97, 056104 (2006). 10.1103/PhysRevLett.97.056104 (Pubitemid 44188127)
29. W. Zhou, T. Yildirim, E. Durgun, and S. Ciraci, Phys. Rev. B PLRBAQ 0556-2805 76, 085434 (2007). 10.1103/PhysRevB.76.085434
30. B. Huang, H. Lee, W. Duan, and J. Ihm, Appl. Phys. Lett. APPLAB 0003-6951 93, 063107 (2008). 10.1063/1.2971201
31. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 6, 15 (1996). 10.1016/0927-0256(96)00008-0 (Pubitemid 126412269)
32. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
33. G. Kresse and D. Joubert, Phys. Rev. B PLRBAQ 0556-2805 59, 1758 (1999). 10.1103/PhysRevB.59.1758
34. J. E. Huheey, E. A. Keiter, and R. L. Keiter, Inorganic Chemistry: Principles of Structure and Reactivity, 4th ed. (HarperCollins College Publishers, New York, 1993).
35. G. J. Kubas, J. Organomet. Chem. JORCAI 0022-328X 635, 37 (2001). 10.1016/S0022-328X(01)01066-X (Pubitemid 33618326)
36. A. B. Phillips and B. S. Shivaram, Phys. Rev. Lett. PRLTAO 0031-9007 100, 105505 (2008). 10.1103/PhysRevLett.100.105505 (Pubitemid 351399172)