Hydrogen storage in calcium alanate: First-principles thermodynamics and crystal structures

Physical Review B - Condensed Matter and Materials Physics

Volumn 75, Issue 6, 2007, Pages

  Wolverton, Christopher ^a   Ozoliņš, Vidvuds ^b  

^a FORD MOTOR COMPANY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33846655398     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.75.064101     Document Type: Article

References (44)

1. See http://www.eere.energy.gov/hydrogenandfuelcells/storage/pdfs/ targets_onboard_hydro_storage.pdf
2. L. Schlapbach and A. Züttel, Nature (London) NATUAS 0028-0836 10.1038/35104634 414, 353 (2001);
3. G. Sandrock and R. C. Bowman, Jr., J. Alloys Compd. JALCEU 0925-8388 356-357, 794 (2003).
4. B. Bogdanovic and M. Schwickardi, J. Alloys Compd. JALCEU 0925-8388 10.1016/S0925-8388(96)03049-6 253, 1 (1997).
5. T. N. Dymova, D. P. Aleksandrov, V. N. Konoplev, T. A. Silina, and A. S. Sizareva, Russ. J. Coord. Chem. RJCCEY 1070-3284 20, 263 (1994);
6. N. N. Mal'tseva, and A. I. Golovanova, Russ. J. Appl. Chem. RJACEO 1070-4272 73, 747 (2000);
7. O. M. Lovvik, S. M. Opalka, H. W. Brinks, and C. Hauback, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.134117 69, 134117 (2004).
8. E. Wilberg and R. Bauer, Z. Naturforsch. B ZENBAX 0044-3174 7, 131 (1952);
9. T. N. Dymova, V. N. Konoplev, A. S. Sizareva, and D. P. Aleksandrov, Russ. J. Coord. Chem. RJCCEY 1070-3284 25, 312 (1999);
10. M. Fichtner, J. Engel, O. Fuhr, A. Gloss, O. Rubner, and R. Ahlrichs, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic034160y 42, 7060 (2003).
11. W. Schwab and K. Wintersberger, Z. Naturforsch. B ZENBAX 0044-3174 8, 690 (1953).
12. N. N. Mal'tseva, A. I. Golovanova, T. N. Dymova, and P. Aleksandrov, Russ. J. Inorg. Chem. RJICAQ 0036-0236 46, 1793 (2001).
13. M. Mamatha, B. Bogdanovic, M. Felderhoff, A. Pommerin, W. Schmidt, F. Schuth, and C. Weidenthaler, J. Alloys Compd. JALCEU 0925-8388 407, 78 (2006).
14. O. M. Løvvik, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71. 144111 71, 144111 (2005).
15. C. Weidenthaler, T. J. Frankcombe, and M. Felderhoff, Inorg. Chem. INOCAJ 0020-1669 45, 3849 (2006).
16. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964);
17. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
18. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993);
19. G. Kresse, Ph.D. thesis, Technische Universität Wien, 1993;
20. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996);
21. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
22. D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, 7892 (1990);
23. G. Kresse and J. Hafner, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/6/40/015 6, 8245 (1994).
24. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
25. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992).
26. C. Wolverton, V. Ozolins, and M. Asta, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.144109 69, 144109 (2004).
27. M. Fichtner, J. Engel, O. Fuhr, A. Gloss, O. Rubner, and R. Ahlrichs, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic034160y 42, 7060 (2003).
28. P. Vajeeston, P. Ravindran, A. Kjekshus, and H. Fjellvåg, J. Alloys Compd. JALCEU 0925-8388 10.1016/S0925-8388(03)00343-8 363, L7 (2004);
29. O. M. Løvvik and O. Swang, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i2004-10105-x 67, 607 (2004).
30. E. M. Larson, P. G. Eller, T. L. Cremers, R. A. Penneman, and C. C. Herrick, Acta Crystallogr., Sect. C: Cryst. Struct. Commun. ACSCEE 0108-2701 45, 1669 (1989).
31. A. Klaveness, P. Vajeeston, P. Ravindran, H. Fjellvåg, and A. Kjekshus, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.094122 73, 094122 (2006).
32. Bogdanovic, R. A. Brand, A. Marjanovic, M. Schwickardi, and J. Tolle, J. Alloys Compd. JALCEU 0925-8388 10.1016/S0925-8388(99)00663-5 302, 36 (2000).
33. K. Ozturk, Y. Zhong, L.-Q. Chen, C. Wolverton, J. O. Sofo, and Z.-K. Liu, Metall. Mater. Trans. A MMTAEB 1073-5623 36, 5 (2005).
34. J. J. Reilly and R. H. Wiswall Inorg. Chem. INOCAJ 0020-1669 10.1021/ic50069a016 7, 2254 (1968);
35. J. J. Reilly and R. H. Wiswall Inorg. Chem. INOCAJ 0020-1669 10.1021/ic50058a020 6, 2220 (1967).
36. J. Vajo, F. Mertens, C. Ahn, R. C. Bowman Jr., and B. Fultz, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp040060h 108, 13977 (2004);
37. J. Vajo, S. Skeith, and F. Mertens. J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp040769o 109, 3719 (2005).
38. S. V. Alapati, J. K. Johnson, and D. S. Scholl, J. Phys. Chem. B JPCBFK 1089-5647 110, 8769 (2006).
39. H. Feufel, T. Godecke, H. L. Lukas, and F. Sommer, J. Alloys Compd. JALCEU 0925-8388 247, 31 (1997);
40. C. Ravi and C. Wolverton, Acta Mater. ACMAFD 1359-6454 52, 4213 (2004).
41. E. H. Majzoub, K. F. McCarty, and V. Ozolins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.024118 71, 024118 (2005).
42. X. Ke and I. Tanaka, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71. 024117 71, 024117 (2005).
43. A. Peles and M. Y. Chou, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.184302 73, 184302 (2006).
44. P. Villars and L. D. Calvert, Pearson's Handbook of Crystallographic Data (ASM International, Materials Park, OH, 1991).