Glassy materials as a hydrogen storage medium: Density functional calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 3, 2005, Pages

  Jhi, Seung Hoon ^a,b   Kwon, Young Kyun ^a,b  

^a Nanomix Inc   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BORON DERIVATIVE; BORON OXIDE; CARBON NANOTUBE; GLASS; HYDROGEN; UNCLASSIFIED DRUG; WATER;

ADDITION REACTION; ADSORPTION; ARTICLE; CHEMICAL BINDING; DENSITY FUNCTIONAL THEORY; DIFFUSION; MATHEMATICAL ANALYSIS; SURFACE PROPERTY; TEMPERATURE;

EID: 15544367908     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.035408     Document Type: Article

References (42)

1. For an overview, see the DOE report presented by M. Dresselhaus at DOE Nano Summit, June 2004.
2. L. Schlapbach and A. Zuttel, Nature (London) 414, 353 (2001).
3. A. Zuttel, Mater. Today 6, 24 (2003).
4. F. E. Pinkerton, B. G. Wicke, C. H. Olk, G. G. Tibbetts, G. P. Meisner, M. S. Meyer, and J. F. Herbst, J. Phys. Chem. B 104, 9460 (2000).
5. R. T. Yang, Carbon 38, 623 (2000).
6. A. Züttel, Ch. Nützenadel, P. Sudan, Ph. Mauron, Ch. Emmenegger, S. Rentsch, L. Schlapbach, A. Weidenkaff, and T. Kiyobayashi, J. Alloys Compd. 330-332, 676 (2002).
7. M. Hirscher, M. Becher, M. Haluska, U. Dettlaff-Weglikowska, A. Quintel, G. S. Duesberg, Y.-M. Choi, P. Downes, M. Hulman, S. Roth, I. Stepanek, and P. Bernier, Appl. Phys. A: Mater. Sci. Process. 72, 129 (2001).
8. A. C. Dillon, K. M. Jones, T. A. Bekkedahl, C. H. Kiang, D. S. Bethune, and M. J. Heben, Nature (London) 386, 377 (1997).
9. P. Chen, X. Wu, J. Lin, and K. L. Tan, Science 285, 91 (1999).
10. C. Liu, Y. Y. Fan, M. Liu, H. T. Cong, H. M. Cheng, and M. S. Dresselhaus, Science 286, 1127 (1999).
11. M. Rzepka, P. Lamp, and M. A. De La Casa-Lillo, J. Phys. Chem. B 102, 10894-8 (1998).
12. A. Csaplinski and E. Zielinski, Przem. Chem. 37, 640 (1958).
13. A. Herbst and P. Harting, Adsorption 8, 111-23 (2002).
14. P. Bernard and R. Chahine, Langmuir 17, 1950 (2001).
15. H. Marsh, D. Crawford, T. M. O'Grady, and A. Wennerberg, Carbon 20, 419 (1982).
16. S.-H. Jhi, Y.-K. Kwon, K. Bradley, and J.-C. P. Gabriel, Solid State Commun. 129, 769 (2004).
17. S.-H. Jhi and Y.-K. Kwon, Phys. Rev. B 69, 245407 (2004).
18. B is the Boltzmann constant, ΔS the change in entropy, and R is the gas constant. The desorption temperature is defined as a temperature that gives the equilibrium pressure of 1 atmospheric pressure.
19. L. M. Anovitz and B. S. Hemingway, Rev. Mineral. 33, 181 (1996).
20. N. N. Greenwood and A. Earnshaw, Chemistry of the Elements (Butterworth-Heinemann, Oxford, 1997).
21. P. A. V. Johnson, A. C. Wright, and R. N. Sinclair, J. Non-Cryst. Solids 50, 281 (1982).
22. J. Kieffer, Phys. Rev. B 50, 17 (1994).
23. R. A. Barrio, R. Kernet, M. Micoulaut, and G. G. Naumis, J. Phys.: Condens. Matter 9, 9219 (1997).
24. A. S. Zyubin, S. A. Dembovsky, and O. A. Kondakova, J. Non-Cryst. Solids 224, 291 (1998).
25. A. C. Wright, N. M. Vedishcheva, and B. A. Shakhmatkin, J. Non-Cryst. Solids 192-193, 92 (1995).
26. P. J. Bray, Inorg. Chim. Acta 289, 158 (1999).
27. B. N. Meera and J. Ramakrishna, J. Non-Cryst. Solids 159, 1 (1993).
28. G. E. Jellison Jr. and P. J. Bray, J. Non-Cryst. Solids 29, 187 (1978).
29. S. A. Feller, W. J. Dell, and P. J. Bray, J. Non-Cryst. Solids 51, 21 (1982).
30. N. F. Borrelli and G.-J. Su, Phys. Chem. Glasses 4, 206 (1963).
31. M. L. Cohen, Phys. Scr., T 1, 5 (1982).
32. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
33. Y. Andersson, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 76, 10 (1996).
34. E. Hult, Y. Andersson, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. Lett. 77, 2029 (1996).
35. W. Kohn, Y. Meir, and D. E. Makarov, Phys. Rev. Lett. 80, 4153 (1998).
36. H. Rydberg, M. Dion, N. Jacobson, E. Schröder, P. Hyldgaard, S. I. Simak, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 91, 126402 (2003).
37. M. Kamiya, T. Tsuneda, and K. Hirao, J. Chem. Phys. 117, 6010 (2002).
38. X. Wu, M. C. Vargas, S. Nayak, V. Lotrich, and G. Scoles, J. Chem. Phys. 115, 8748 (2001).
39. T. v. Mourik and R. J. Gdanitz, J. Chem. Phys. 116, 9620 (2002).
40. D. Sanchez-Portal, P. Ordejon, E. Artacho, and J. M. Soler, Int. J. Quantum Chem. 65, 453 (1997).
41. 3 is about 120 K. We used the entropy difference of gas-liquid phases of hydrogen [∼97 J/K mol, Handbook of Chemistry and Physics, edited by D. R. Lide, 81th ed. (CRC Press, New York, 2000-2001)] for ΔS in the van't Hoff equation (Ref. 18).
42. The Solid-Gas Interface, edited by E. Alison Flood (Marcel Dekker, New York, 1966).