First principles study on the adsorption and dehydrogenation of borohydride on Mn(111)

e-Journal of Surface Science and Nanotechnology

Volumn 9, Issue , 2011, Pages 257-264

  Arevalo, Ryan L ^a   Escãno, Mary Clare S ^a   Kasai, Hideaki ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Density functional calculations; Manganese

Indexed keywords

ADSORBATES; ADSORPTION; ATOMS; CALCULATIONS; DEHYDROGENATION; HYDROGEN BONDS; MANGANESE; MANGANESE COMPOUNDS; MOLECULES;

ADSORBED STATE; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; HYDROGEN ATOMS; HYDROXYL RADICALS; INTERMEDIATE STATE; META-STABLE STATE; WATER MOLECULE;

DENSITY FUNCTIONAL THEORY;

EID: 79960238959     PISSN: None     EISSN: 13480391     Source Type: Journal    
DOI: 10.1380/ejssnt.2011.257     Document Type: Article

References (38)

1. S. M. Aspera, M. David, and H. Kasai, Jpn. J. Appl. Phys.,49, 115703 (2010).
2. H. K. Dipojono, A. A. B. Padama, N. Ozawa, H. Nakanishi, and H. Kasai, Jpn. J. Appl. Phys. 49, 115702 (2010).
3. A. A. Padama, M. C. Escano, M. Y. David, H. Kasai, and H. Kawai, e-J. Surf. Sci. Nanotech. 8, 325 (2010).
4. N. Ozawa, N. B. Arboleda Jr, H. Nakanishi, N. Shimoji, and H. Kasai, Surf. Interface Anal. 40, 1108 (2008).
5. N. B. Arboleda Jr and H. Kasai, Surf. Interface Anal. 40, 1103 (2008).
6. N. B. Arboleda Jr, H. Kasai, W. A. Diño, and H. Nakanishi, Jpn. J. Appl. Phys. 46, 4233 (2007).
7. N. Ozawa, T. Roman, N. Arboleda, W. A. Diño, H. Nakanishi, and H. Kasai, J. Appl. Phys. 101, 123530 (2007).
8. M. K. Agusta, M. Y. David, H. Nakanishi, and H. Kasai, Surf. Sci. 604, 245 (2010).
9. J.-H. Wee, J. Power Sources 161, 1 (2006).
10. Y. Okamoto, O. Sugino, Y. Mochizuki, T. Ikeshoji, and Y. Morikawa, Chem. Phys. Lett. 377, 236 (2003).
11. Z. P. Li, B. H. Liu, K. Arai, and S. Suda, J. Alloys Compd. 404-406, 648 (2005).
12. C. P. de Leon and F. C. Walsh, J. Power Sources 155, 172 (2006).
13. J.-H. Wee, J. Power Sources 155, 329 (2006).
14. M. Chatenet, F. Micoud, I. Roche, and E. Chainet, Electrochim. Acta 51, 5459 (2006).
15. M. H. Atwan, D. O. Northwood, and E. L. Gyenge, Int. J. Hydrogen Energy 32, 3116 (2007).
16. E. Gyenge, Electrochim. Acta 49, 965 (2004).
17. J. I. Martins, M. C. Nunes, R. Koch, L. Martins, and M. Bazzaoui, Electrochim. Acta 52, 6443 (2007).
18. B. H. Liu, Z. P. Li, and S. Suda, Electrochim. Acta 49, 3097 (2004).
19. Z. P. Li, B. H. Liu, K. Arai, and S. Suda, J. Electrochem. Soc. 150, A868 (2003).
20. B. H. Liu and Z. P. Li, J. Power Sources 187, 291 (2009).
21. G. Rostamikia and M. J. Janik, Energy Environ. Sci. 3, 1262 (2010).
22. G. Rostamikia and M. J. Janik, J. Electrochem. Soc. 156, B86 (2009).
23. G. Rostamikia and M.J. Janik, Elelectrochim. Acta 55, 1175 (2010).
24. M. K. Agusta, M. David, H. Nakanishi, and H. Kasai, J. Phys. Soc. Jpn. 77, 084601 (2008).
25. M. J. Mehl and D. A. Papaconstantopoulos, Phys. Rev. B 54, 4519 (1996).
26. G. Kresse and J. Futhmuller, Comput. Mater. Sci. 6, 15 (1996).
27. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).
28. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).
29. G. Kresse and J. Hafner, Phys. Rev. B, 49 14251 (1994).
30. P. E. Blochl, Phys. Rev. B 50, 17953 (1994).
31. G. Kresse and J. Joubert, Phys. Rev. B 59, 1758 (1999).
32. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
33. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997).
34. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
35. M. Methfessel and A. T. Paxton, Phys. Rev. B 40, 3616 (1989).
36. M. V. Mirkin, H. Yang, and A. J. Bard, J. Electrochem. Soc. 139, 2212 (1992).
37. R. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, New York, 1990).
38. G. Henkelman, A. Arnaldson, and H. Jonsson, Comput. Mater. Sci. 36, 354 (2006).