Reaction energetics and crystal structure of Li4 BN3 H10 from first principles

Physical Review B - Condensed Matter and Materials Physics

Volumn 75, Issue 1, 2007, Pages

  Siegel, Donald J ^a   Wolverton, C ^a   Ozolins V ^b  

^a FORD MOTOR COMPANY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33846301652     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.75.014101     Document Type: Article

References (51)

1. U. S. National Academy of Sciences, The Hydrogen Economy: Opportunties, Cost, Barriers and R&D Needs (National Academies Press, Washington, D.C., 2004).
2. L. Schlapbach and A. Züttel, Nature (London) NATUAS 0028-0836 10.1038/35104634 414, 353 (2001).
3. http://www.eere.energy.gov/hydrogenandfuelcells/storage/pdfs/ targets_onboard_hydro_storage.pdf
4. F. E. Pinkerton, G. P. Meisner, M. S. Meyer, M. P. Balogh, and M. D. Kundrat, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp0455475 109, 6 (2005);
5. see also supplementary information accompanying that paper.
6. G. P. Meisner, M. L. Scullin, M. P. Balogh, F. E. Pinkerton, and M. S. Meyer, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp056019b 110, 4186 (2006).
7. F. E. Pinkerton, M. S. Meyer, G. P. Meisner, and M. P. Balogh, J. Phys. Chem. B JPCBFK 1089-5647 110, 7967 (2006).
8. M. Aoki, K. Miwa, T. Noritake, G. Kitahara, Y. Nakamori, S. Orimo, and S. Towata, Appl. Phys. A: Mater. Sci. Process. APAMFC 0947-8396 10.1007/s00339-004-3194-9 80, 1409 (2005).
9. Y. Nakamori, A. Ninomiya, G. Kitahara, M. Aoki, T. Noritake, K. Miwa, Y. Kojima, and S. Orimo, J. Power Sources JPSODZ 0378-7753 155, 447 (2006).
10. B. Bogdanović and M. Schwickardi, J. Alloys Compd. JALCEU 0925-8388 253-254, 1 (1997).
11. A. Gutowska, Angew. Chem., Int. Ed. ACIEF5 1433-7851 10.1002/anie. 200462602 44, 3578 (2005).
12. Y. E. Filinchuk, K. Yvon, G. P. Meisner, F. E. Pinkerton, and M. P. Balogh, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic0518226 45, 1433 (2006).
13. P. A. Chater, W. I. F. David, S. R. Johnson, P. P. Edwards, and P. A. Anderson, Chem. Commun. (Cambridge) CHCOFS 1359-7345 23, 2439 (2006).
14. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
15. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
16. J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46.6671 46, 6671 (1992).
17. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
18. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
19. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
20. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
21. D. C. Wallace, Thermodynamics of Crystals (John Wiley & Sons, New York, 1972).
22. J. M. Rickman and R. LeSar, Annu. Rev. Mater. Res. ARMRCU 1531-7331 10.1146/annurev.matsci.32.111901.153708 32, 195 (2002).
23. S. Wei and M. Y. Chou, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.69.2799 69, 2799 (1992).
24. J. F. Herbst and L. G. Hector, Jr., Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.125120 72, 125120 (2005).
25. CRC Handbook of Chemistry and Physics, edited by, D. R. Lide,, 86th ed. (Taylor and Francis, London, 2005).
26. M. W. Chase, Jr., NIST-JANAF Thermochemical Tables, 4th ed. (American Chemical Society, Washington, DC, 1998).
27. A. C. Switendick and B. Morosin, in Boron-Rich Solids, edited by, D. Emin,,, T. L. Aselage,,, A. C. Switendick,,, B. Morosin,, and, C. L. Beckel,, AIP Conf. Proc. No. 231 (AIP, New York, 1991), p. 205.
28. R. H. Wentorf, Jr., J. Chem. Phys. JCPSA6 0021-9606 26, 956 (1957).
29. Pearson's Handbook of Crystallographic Data for Intermetallic Phases, edited by, P. Villars, and, L. D. Calvert,, 2nd ed. (ASM International, Materials Park, OH, 1991), Vols. 2,4.
30. J. P. Vidal and G. Vidal-Valat, Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 0108-7681 10.1107/S0108768186098476 42, 131 (1986).
31. K. Miwa, N. Ohba, S. I. Towata, Y. Nakamori, and S. I. Orimo, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.195109 71, 195109 (2005).
32. H. Jacobs and R. Juza, Z. Anorg. Allg. Chem. ZAACAB 0044-2313 10.1002/zaac.19723910308 391, 271 (1972).
33. B. Magyari-Köpe, V. Ozoliņš, and C. Wolverton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.220101 73, 220101 (R) (2006).
34. K. Cenzual, L. M. Gelato, M. Penzo, and E. Parthe, Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 0108-7681 10.1107/S0108768191000903 47, 433 (1991).
35. H. Yamane, S. Kikkawa, and M. Koizumi, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(87)90135-6 71, 1 (1987).
36. H. Yamane, S. Kikkawa, H. Horiuchi, and M. Koizumi, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(86)90084-8 65, 6 (1986).
37. F. E. Pinkerton and J. F. Herbst, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2202236 99, 113523 (2006).
38. J.-P. Soulie, G. Renaudin, R. Cerny, and K. Yvon, J. Alloys Compd. JALCEU 0925-8388 10.1016/S0925-8388(02)00521-2 346, 200 (2002).
39. R. H. Wentorf, Jr., J. Phys. Chem. JPCHAX 0022-3654 34, 809 (1961).
40. R. C. DeVries and J. F. Fleischer, Mater. Res. Bull. MRBUAC 0025-5408 10.1016/0025-5408(69)90086-5 4, 433 (1969).
41. D. J. Siegel (unpublished).
42. T. J. Frankcombe and G.-J. Kroes, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.174302 73, 174302 (2006).
43. K. Miwa, N. Ohba, S. I. Towata, Y. Nakimori, and S. I. Orimo, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.245120 69, 245120 (2004).
44. J. E. Northrup, R. Di Felice, and J. Neugebauer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.R4325 56, R4325 (1997).
45. G. Kern, G. Kresse, and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.8551 59, 8551 (1999).
46. Z. Łodziana and T. Vegge, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.145501 93, 145501 (2004).
47. P. Chen, Z. Xiong, J. Luo, J. Lin, and K. L. Tan, Nature (London) NATUAS 0028-0836 10.1038/nature01210 420, 302 (2002).
48. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473182 106, 1063 (1997).
49. T. J. Frankcombe, G.-J. Kroes, and A. Züttel, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2005.02.017 405, 73 (2005).
50. J. F. Herbst and L. G. Hector, Jr., Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2210083 88, 231904 (2006).
51. T. Noritake, M. Aoki, S. Towata, A. Ninomiya, Y. Nakamori, and S. Orimo, Appl. Phys. A: Mater. Sci. Process. APAMFC 0947-8396 10.1007/s00339-006-3500-9 83, 277 (2006).