Optimizing the hydrogen storage in boron nitride nanotubes by defect engineering

International Journal of Hydrogen Energy

Volumn 34, Issue 12, 2009, Pages 5213-5217

  Özdoǧan, Kemal ^a   Berber, Savas ^a  

^a GEBZE TECHNICAL UNIVERSITY   (Turkey)

Author keywords

Boron nitride nanotubes; Density functional calculations; Hydrogen storage; Vacancy defects

Indexed keywords

AB INITIO; ATOMIC STRUCTURE; BORON NITRIDE NANOTUBES; DEFECT ENGINEERING; DEFECT SITES; DENSITY FUNCTIONAL CALCULATIONS; DENSITY FUNCTIONAL THEORY CALCULATIONS; HETERONUCLEAR; HYDROGEN MOLECULE; HYDROGEN STORAGE CAPACITIES; NANOTUBE WALLS; OPTIMUM REACTION; PRISTINE NANOTUBES; STRUCTURE OPTIMIZATION; TOTAL ENERGY; VACANCY DEFECTS;

ACTIVATION ENERGY; BORON; BORON NITRIDE; DEFECT DENSITY; DEFECTS; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN BONDS; HYDROGENATION; NANOTUBES; NITRIDES; STRUCTURAL OPTIMIZATION; VACANCIES;

HYDROGEN STORAGE;

EID: 67349279308     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2008.10.084     Document Type: Article

References (16)

1. Crabtree G., Dresselhaus M., and Buchanan M. The hydrogen economy. Phys Today 57 12 (2004) 39-45
2. Schlapbach L., and Zuttel A. Hydrogen-storage materials for mobile applications. Nature 414 6861 (2001) 353-358
3. Iijima S. Helical microtubules of graphitic carbon. Nature 354 6348 (1991) 56-58
4. Dillon A.C., Jones K.M., Bekkedahl T.A., Kiang C.H., Bethune D.S., and Heben M.J. Storage of hydrogen in single-walled carbon nanotubes. Nature 386 6623 (1997) 377-379
5. 2 uptake by alkali-doped carbon nanotubes under ambient pressure and moderate temperatures. Science 285 5424 (1999) 91-93
6. Chopra N.G., Luyken R.J., Cherrey K., Crespi V.H., Cohen M.L., Louie S.G., et al. Boron nitride nanotubes. Science 269 5226 (1995) 966-967
7. Loiseau A., Willaime F., Demoncy N., Hug G., and Pascard H. Boron nitride nanotubes with reduced numbers of layers synthesized by arc discharge. Phys Rev Lett 76 25 (1996) 4737-4740
8. Ma R., Bando Y., Zhu H., Sato T., Xu C., and Wu D. Hydrogen uptake in boron nitride nanotubes at room temperature. J Am Chem Soc 124 26 (2002) 7672-7673
9. Tang C., Bando Y., Ding X., Qi S., and Golberg D. Catalyzed collapse and enhanced hydrogen storage of BN nanotubes. J Am Chem Soc 124 49 (2002) 14550-14551
10. Soler J.M., Artacho E., Gale J.D., García A., Junquera J., Ordejón P., et al. The siesta method for ab initio order-n materials simulation. J Phys Cond Mat 14 11 (2002) 2745-2779
11. Perdew J.P., and Zunger A. Self-interaction correction to density-functional approximations for many-electron systems. Phys Rev B 23 10 (1981) 5048-5079
12. Troullier N., and Martins J.L. Efficient pseudopotentials for plane-wave calculations. Phys Rev B 43 3 (1991) 1993-2006
13. Kleinman L., and Bylander D.M. Efficacious form for model pseudopotentials. Phys Rev Lett 48 20 (1982) 1425-1428
14. Berber S., and Oshiyama A. Reconstruction of mono-vacancies in carbon nanotubes: atomic relaxation vs. spin polarization. Physica B 376-377 (2006) 272-275
15. Berber S., and Oshiyama A. Atomic and electronic structure of divacancies in carbon nanotubes. Phys Rev B 77 16 (2008) 165405
16. Zobelli A., Ewels C., Gloter A., Seifert G., Stephan O., Csillag S., et al. Defective structure of BN nanotubes: from single vacancies to dislocation lines. Nano Lett 6 9 (2006) 1955-1960