Ab initio investigation of ammonia-borane complexes for hydrogen storage

Journal of Chemical Physics

Volumn 126, Issue 18, 2007, Pages

  Miranda, Caetano R ^a   Ceder, Gerbrand ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BORON COMPOUNDS; COMPLEXATION; DENSITY FUNCTIONAL THEORY; ENTHALPY; ENTROPY; FREE ENERGY; HYDROGEN STORAGE; HYDROGENATION;

BORANE; CYCLOTRIBORAZANE; STRUCTURAL PARAMETERS; THERMODYNAMIC FUNCTIONS;

AMMONIA;

EID: 34248357811     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2730785     Document Type: Article

References (42)

1. W. Grochola and P. O. Edwards, Chem. Rev. (Washington, D.C.) 104, 1283 (2004).
2. A. M. Seyad and D. M. Antonelli, Adv. Mater. (Weinheim, Ger.) 16, 765 (2004).
3. For a more general review, see www.hydrogen.energy.gov
4. A. Gutowska, L. Li, Y. Shin, Angew. Chem., Int. Ed. 44, 3578 (2005).
5. S. de Benedetto, M. Carewska, C. Cento, P. Gislon, M. Pasquali, S. Scaccia, and P. P. Prosisi, Thermochim. Acta 441, 184 (2006).
6. M. E. Bluhm, M. G. Bradley, R. Butterick III, U. Kusari, and L. G. Sneddon, J. Am. Chem. Soc. 128, 7748 (2006).
7. F. Baitalow, J. Baumann, G. Wolf, K. Jaenicke-RöΒler, and G. Leitner, Thermochim. Acta 391, 159 (2002).
8. J. Baumann, F. Baitalow, and G. Wolf, Thermochim. Acta 430, 9 (2005).
9. G. Wolf, J. Baumann, F. Baitalow, and F. P. Hoffmann, Thermochim. Acta 343, 19 (2000).
10. G. Wolf, J. C. van Miltenburg, and U. Wolf, Thermochim. Acta 317, 111 (1998).
11. D. A. Dixon and M. Gutowski, J. Phys. Chem. A 109, 5129 (2005).
12. J. Zhang, S. Zhang, and Q. S. Li, J. Mol. Struct.: THEOCHEM 717, 33 (2005).
13. Q. S. Li, J. Zhang, and S. Zhang, Chem. Phys. Lett. 404, 100 (2005).
14. H. J. Himmel and H. Schnockel, Chem.-Eur. J. 8, 2397 (2002).
15. J. Li, S. M. Kathmann, G. K. Schenter, J. C. Linehan, T. Autrey, and M. Gutowski, Prepr. Pap. - Am. Chem. Soc., Div. Fuel Chem. 51, 577 (2006).
16. M. Gutowski and T. Autrey, Prepr. Pap. - Am. Chem. Soc., Div. Fuel Chem. 49, 275 (2004).
17. C. A. Morrison and M. M. Siddick, Angew. Chem., Int. Ed. 43, 4780 (2004).
18. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
19. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
20. G. Kresse. and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
21. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
22. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
23. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
24. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
25. W. T. Klooster, T. F. Koetzle, P. E. M. Siegbahn, T. B. Richardson, and R. H. Crabtree, J. Am. Chem. Soc. 121, 6337 (1999).
26. D. Jacquemin, E. A. Perp̀te, V. Wathelet, and J.-M. Andŕ, J. Phys. Chem. A 108, 9616 (2004).
27. D. Jacquemin, J. Phys. Chem. A 108, 9260 (2004).
28. A. Abdurahman, M. Albrecht, A. Shukla, and M. Dolg, J. Chem. Phys. 110, 8819 (1999).
29. P. W. R. Corfield and S. G. Shore, J. Am. Chem. Soc. 95, 1480 (1973).
30. C. J. Cramer and W. L. Gladfelter, Inorg. Chem. 36, 5358 (1997).
31. K. W. Böddeker, S. G. Shore, and R. K. Bunting, J. Am. Chem. Soc. 88, 4396 (1966).
32. A. A. Maradudin, E. W. Montroll, G. H. Weiss, and I. P. Ipatova, Theory of Lattice Dynamics in the Harmonic Approximation, 2nd ed. (Academic, New York, 1971).
33. D. G. Allis, M. E. Kosmowski, and B. S. Hudson, J. Am. Chem. Soc. 126, 7756 (2004).
34. A. D. Becke and K. E. Edgecombe, J. Chem. Phys. 92, 5397 (1990).
35. B. Silvi and A. Savin, Nature (London) 371, 683 (1994).
36. A. Savin, R. Nesper, S. Wengert, and T. F. Fässler, Angew. Chem., Int. Ed. Engl. 36, 1808 (1997).
37. P. Ravindran, P. Vajeeston, H. Fjellvg, and A. Kjekshus, Comput. Mater. Sci. 30, 349 (2004).
38. N. Mohajeri and A. T. Raissi, report Florida Solar Energy Center, 2005, (unpublished); Mater. Res. Soc. Symp. Proc. 884E, GG1.4.1 (2005).
39. N. Mohajeri and A. T. Raissi, report Florida Solar Energy Center, 2005, (unpublished); Mater. Res. Soc. Symp. Proc. 884E, GG1.4.1 (2005).
40. C. F. Hoon and E. C. Reynhardt, J. Phys. C 16, 6129 (1983).
41. E. Wiberg and A. Bolz, Ber. Dtsch. Chem. Ges. B 73, 209 (1940).
42. P. J. Fazen, E. E. Remsen, J. S. Beck, P. J. Carroll, A. R. McGhie, and L. G. Sneddon, Chem. Mater. 7, 1942 (1995).