Vacancy mediated desorption of hydrogen from a sodium alanate surface: An ab initio spin-polarized study

Applied Physics Letters

Volumn 90, Issue 14, 2007, Pages

  Du, A J ^a   Smith, Sean C ^a   Lu, G Q ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; DESORPTION; HYDROGEN STORAGE; MOLECULAR DYNAMICS; SPIN POLARIZATION;

DEHYDROGENATION KINETICS; HYDRIDE MATERIALS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR HYDROGEN;

HYDROGEN;

EID: 34047256561     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2721127     Document Type: Article

References (40)

1. M. H. Mendelsohn, D. M. Gruen, and A. E. Dwight, Nature (London) 269, 45 (1977).
2. B. Bogdanovic, K. Bohmhammel, B. Christ, A. Reiser, K. Schlichte, R. Vehlen, and U. Wolf, J. Alloys Compd. 282, 84 (1999).
3. A. C. Dillon, K. M. Jones, T. A. Bekkedahl, C. H. Kiang, D. D. Bethune, and M. J. Heben, Nature (London) 386, 377 (1997).
4. C. Liu, Y. Fan, M. liu, H. Cong, H. M. Cheng, and M. S. Dresselhaus, Science 286, 1127 (1999).
5. B. Bogdanovic and M. Schwickardi, J. Alloys Compd. 253, 1 (1997).
6. P. Wang and C. M. Jensen, J. Phys. Chem. B 108, 15827 (2004).
7. P. Chen, Z. T. Xiong, J. Z. Luo, J. Y. Lin, and K. L. Tan, Nature (London) 420, 302 (2002).
8. N. L. Rosi, J. Eckert, M. Eddaoudi, D. T. Vodak, J. Kim, M. O'Keeffe, and O. M. Yaghi, Science 300, 1127 (2003).
9. H. Lee, J. W. Lee, D. Y. Kim, J. Park, Y. T. Seo, H. Zeng, I. L. Moudrakovski, C. I. Ratcliffe, and J. A. Ripmeester, Nature (London) 434, 743 (2005).
10. E. H. Majzoub, K. F. McCarty, and V. Ozolins, Phys. Rev. B 71, 024118 (2005).
11. B. Bogdanovic, M. Felderhoff, S. Kaskel, A. Pommerin, K. Schlichte, and F. B. Schuth, Adv. Mater. (Weinheim, Ger.) 15, 1012 (2003).
12. W. F. Luo and K. Gross, J. Alloys Compd. 385, 224 (2004).
13. O. Palumbo, A. Paolone, R. Cantelli, C. M. Jensen, and M. Sulic, J. Phys. Chem. B 110, 9105 (2006).
14. B. Bogdanovic, M. Felderhoff, A. Pommerin, F. Schuth, and N. Spielkamp, Adv. Mater. (Weinheim, Ger.) 18, 1198 (2006).
15. A. Leon, O. Kircher, J. Rothe, and M. Fichtner, M., J. Phys. Chem. B 108, 16372 (2004).
16. M. Felderhoff, K. Klementiev, W. Grunert, B. Spliethoff, B. Tesche, J. M. Bellosta von Colbe, B. Bogdanovic, M. Hartel, A. Pommerin, F. Schuth, and C. Weidenthaler, Phys. Chem. Chem. Phys. 6, 4369 (2004).
17. J. Iniguez, T. Yildirim, T. J. Udovic, and M. Sulic, Phys. Rev. B 70, 06010 R (2004).
18. O. M. Lovvik and S. M. Opalka, Phys. Rev. B 71, 054103 (2005).
19. V. P. Balema and L. Balema, Phys. Chem. Chem. Phys. 7, 1310 (2005).
20. P. Wang, K. D. Kang, and H. M. Cheng, J. Phys. Chem. B 109, 20131 (2005).
21. V. Bhosle, E. G. Baburaj, M. Miranova, and K. Salama, Mater. Sci. Eng., A 356, 190 (2003).
22. J. J. Liu and Q. F. Ge, Chem. Commun. (Cambridge) 2006, 1822.
23. C. M. Araujo, R. Ahuja, J. M. Osorio Guillen, and P. Jena, Appl. Phys. Lett. 86, 251913 (2005).
24. B. K. Rao, P. Jena, S. Burkart, G. Gantefor, and G. Seifert, Phys. Rev. Lett. 86, 692 (2001).
25. A. J. Du, Sean C. Smith, and G. Q. Lu, Phys. Rev. B 74, 193405 (2006).
26. C. M. Araujo, S. Li, R. Ahuja, and P. Jena, Phys. Rev. B 72, 165101 (2005).
27. T. Vegge, Phys. Chem. Chem. Phys. 8, 4853 (2006).
28. A. Leon, D. Schild, and M. Fichtner, J. Alloys Compd. 404, 766 (2005).
29. V. Ozolins, E. H. Majzoub, and T. J. Udovic, J. Alloys Compd. 375, 1 (2004).
30. O. M. Lovvik and S. M. Opalka, Appl. Phys. Lett. 88, 161917 (2006).
31. G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996).
32. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).
33. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
34. P. E. Blochl, Phys. Rev. B 50, 17953 (1994).
35. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
36. B. C. Hauback, H. W. Brinks, C. M. Jensen, K. Murphy, and A. J. Maeland, J. Alloys Compd. 358, 142 (2003).
37. A. Peles, J. A. Alford, Z. Ma, L. Yang, and M. Y. Chou, Phys. Rev. B 70, 165105 (2004).
38. S. Nose, Mol. Phys. 52, 255 (1984).
39. S. X. Tian, J. Phys. Chem. A 109, 4428 (2005).
40. S. Chaudhuri and J. T. Muckerman, J. Phys. Chem. B 109, 6952 (2005).