First principles study of the LiNH2/Li2NH transformation

Journal of Physical Chemistry C

Volumn 114, Issue 35, 2010, Pages 15174-15183

  Miceli, Giacomo ^a,b   Cucinotta, Clotilde S ^b   Bernasconi, Marco ^b   Parrinello, Michele ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; DEHYDROGENATION;

AB INITIO SIMULATIONS; CHARGED SPECIES; DECOMPOSITION PATHWAY; DEHYDROGENATION REACTIONS; FIRST PRINCIPLES; FIRST-PRINCIPLES STUDY; TRANSFORMATION PATHS;

LITHIUM COMPOUNDS;

EID: 77956973553     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp100723p     Document Type: Article

References (52)

1. Chen, P.; Xiong, Z.; Luo, J.; Lin, J.; Tan, K. L. Nature 2002, 420, 302-304.
2. Chen, P.; Xiong, Z.; Luo, J.; Lin, J.; Tan, K. L. J. Phys. Chem. B 2003, 107, 10967-10970.
3. Gregory, D. H. J. Mat. Chem. 2008, 18, 1221-2330.
4. Chen, P.; Zhu, M. Mater. Today 2008, 11, 36.
5. Orimo, S.; Nakamori, Y.; Elise, J. F.; Züttel, A.; Jensen, C. M. Chem. ReV. 2007, 107, 4111.
6. Shaw, L. L.; Osborn, W.; Markmaitree, T.; Wan, X. J. Power Sources 2008, 177, 500-505.
7. Leng, H.; Ichikawa, T.; Isobe, S.; Hino, S.; Hanada, N.; Fujii, H. J. Alloys Compd. 2005, 404, 443.
8. Pinkerton, F. E. J. Alloys Compd. 2005, 400, 76-82.
9. Herbst, J. F.; Hector Jr, L. G. Phys. ReV. B 2005, 72, 125120.
10. Kojima, Y.; Kawai, Y. J. Alloys Compd. 2005, 395, 236-239.
11. Ichikawa, T.; Hanada, N.; Isobe, S.; Leng, H. Y.; Fujii, H. J. J. Phys. Chem. B 2004, 108, 7887-7892.
12. Hu, Y. H.; Ruckenstein, E. J. Phys. Chem. A 2003, 107, 9737-9739.
13. Isobe, S.; Ichikawa, T.; Hino, S.; Fujii, H. J. Phys. Chem. B 2005, 109, 14855.
14. Leng, H.; Ichikawa, T.; Fujii, H. J. Phys. Chem. B 2006, 110, 12964.
15. David, W. I. F.; Jones, M. O.; Gregory, D. H.; Jewell, C. M.; Johnson, S. R.; Walton, A.; Edwards, P. P. J. Am. Chem. Soc. 2007, 129, 1594-1601.
16. Song, Y.; Guo, Z. X. Phys. ReV. B 2006, 74, 195120.
17. Markmaitree, T.; Ren, R.; Shaw, L. L. J. Phys. Chem. B 2006, 110, 20710-20718.
18. Osborn, W.; Markmaitree, T.; Shaw, L.; Hu, J.-Z.; Kwak, J.; Yang, Z. Int. J. Hydrogen Energy 2009, 34, 4331-4339.
19. Osborn, W.; Markmaitree, T.; Shaw, L. L. Nanotechnology 2009, 20, 204028.
20. Wilson-Short, G. B.; Janotti, A.; Hoang, K.; Peles, A.; Van de Walle, C. Phys. ReV. B 2009, 80, 224102.
21. Gunaydin, H.; Houk, K. H.; Ozolins, V. Proc. Natl. Acad. Sci. 2008, 105, 3673.
22. Vegge, T. Phys. Chem. Chem. Phys. 2006, 8, 4853.
23. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. ReV. Lett. 1996, 77, 3865.
24. Giannozzi, P.; et al. Quantum-ESPRESSO, http://www.quantumexpresso. org, http://www.pwscf.org.
25. Vanderbilt, D. Phys. ReV. B 1990, 41, 7892.
26. Goedecker, S.; Teter, M.; Hutter, J. Phys. ReV. B 1996, 54, 1703.
27. Krack, M. Theor. Chem. Acc. 2005, 114, 145.
28. Henkelman, G.; Jónsson, H. J. Chem. Phys. 2000, 113, 9978.
29. Henkelman, G.; Uberuaga, B. P.; Jónsson, H. J. Chem. Phys. 2000, 113, 9901.
30. Monkhorst, H. J.; Pack, J. D. Phys. ReV. B 1976, 13, 5188.
31. Baroni, S.; de Gironcoli, A.; Dal Corso, S.; Giannozzi, P. ReV. Mod. Phys. 2001, 73, 515.
32. Krack, M.; Parrinello, M. In High Performance Computing in Chemistry; Grotendorst, J., Ed.; NIC: 2004; Vol. 25, pp 29-51.
33. VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Comput. Phys. Commun. 2005, 167, 103.
34. CP2Khttp://cp2k.berlios.de, freely available, released under GPL license.
35. Nagib, M.; Jacobs, H. Atomkernenergie 1973, 21, 275.
36. Yang, J. B.; Zhou, X. D.; Cai, Q.; James, W. J.; Yelon, W. B. Appl. Phys. Lett. 2006, 88, 041914.
37. Miwa, K.; Ohba, N.; Towata, S.; Nakamori, Y.; Orimo, S. Phys. ReV. B 2005, 71, 195109.
38. Jacobs, V. H.; Juza, R. Z. Anorg. Allg. Chem. 1972, 391, 271.
39. Murnaghan, D. Proc. Natl. Acad. Sci. U.S.A. 1944, 30, 224.
40. Freysoldt, C.; Neugebauer, J.; Van de Walle, C. Phys. ReV. Lett. 2009, 102, 016402.
41. Van de Walle, C.; Neugebauer, J. J. Appl. Phys. 2004, 95, 3851.
42. Agmon, N. Chem. Phys. Lett. 1995, 244, 456.
43. Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Phys. Chem. 1995, 99, 5749.
44. Juza, V. R.; Opp, K. Z. Anorg. Allg. Chem. 1951, 266, 313.
45. Forman, R. A. J. Chem. Phys. 1971, 55, 1987.
46. Haigh, P.; Forman, R. A.; Frish, R. C. J. Chem. Phys. 1966, 45, 812.
47. Balogh, M. P.; Jones, C. Y.; Herbst, J. F.; Hector Jr, L. G.; Kundrat, M. J. Alloys Compd. 2006, 420, 326.
48. Jr, L. G. H.; Herbst, J. F. J. Phys.: Condens Matter 2008, 20, 064229.
49. Becke, A. D. Phys. ReV. A 1988, 38, 3098.
50. Lee, C.; Yang, W.; Parr, R. G. Phys. ReV. B 1988, 37, 785.
51. Noritake, T.; Nozaki, H.; Aoki, M.; Kitahara, G.; Nakamori, Y.; Orimo, S. J. Alloys Compd. 2005, 393, 264.
52. Araujo, C. M.; Blomqvist, A.; Scheicher, R. H.; Chen, P.; Ahuja, R. Phys. ReV. B 2009, 79, 172101.