Calculations suggest facile hydrogen release from water using boranes and alanes as catalysts

Chemical Physics Letters

Volumn 472, Issue 4-6, 2009, Pages 175-180

  Swinnen, Saartje ^a   Nguyen, Vinh Son ^a   Sakai, Shogo ^b   Nguyen, Minh Tho ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b GIFU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; BORON COMPOUNDS; CATALYSIS; CATALYSTS; HYDROGEN; HYDROGEN BONDS; QUANTUM CHEMISTRY;

BASIS SETS; CATALYTIC EFFECTS; CCSD; CYCLIC TRANSITIONS; DIALANE; DIHYDROGEN BONDS; HYDROGEN RELEASE; QUANTUM CHEMICAL CALCULATIONS; SPONTANEOUS PROCESS;

HYDROGEN PRODUCTION;

EID: 63549115178     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.02.078     Document Type: Article

References (27)

1. Rand R.M.D.D.A.J. Hydrogen Energy: Challenges and Prospects (2008), The Royal Society of Chemistry, Cambridge
2. Nguyen M.T., Nguyen V.S., Matus M.H., Gopakumar G., and Dixon D.A. J. Phys. Chem. A 111 (2007) 679
3. Nguyen V.S., Matus M.H., Grant D.J., Nguyen M.T., and Dixon D.A. J. Phys. Chem. A 111 (2007) 8844
4. Nguyen V.S., Matus M.H., Ngan V.T., Nguyen M.T., and Dixon D.A. J. Phys. Chem. C 112 (2008) 5662
5. Gopakumar G., Nguyen V.S., and Nguyen M.T. Theochem (2007) 77
6. Weiss H.G. J. Am. Chem. Soc. 75 (1953) 1221
7. Kawashima Y., Takeo H., and Matsumura C. Chem. Phys. Lett. 57 (1978) 145
8. Kawashima Y., Takeo H., and Matsumura C. J. Chem. Phys. 74 (1981) 5430
9. Sakai S. J. Phys. Chem. 99 (1995) 9080
10. M.J. Frisch et al., Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
11. P.J. Knowles, Molpro is a package of ab initio programs written by H.-J. Werner, R. Lindh, F.R. Manby, M. Schütz, P. Celani, T. Korona, G. Rauhut, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A.W. Lloyd, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nickla, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, Molpro, version 2006.1.
12. Dunning T.H. J. Chem. Phys. 90 (1989) 1007
13. Kendall R.A., Dunning T.H., and Harrison R.J. J. Chem. Phys. 96 (1992) 6796
14. Woon D.E., and Dunning T.H. J. Chem. Phys. 98 (1993) 1358
15. Pople J.A., Seeger R., and Krishnan R. Int. J. Quant. Chem., Symp. 11 (1977) 149
16. Raghavachari K., Trucks G.W., Pople J.A., and Headgordon M. Chem. Phys. Lett. 157 (1989) 479
17. Purvis G.D., and Bartlett R.J. J. Chem. Phys. 76 (1982) 1910
18. Peterson K.A., Woon D.E., and Dunning T.H. J. Chem. Phys. 100 (1994) 7410
19. Bader R.F.W. Atoms in Molecules: A Quantum Theory (1995), Clarendon Press, Oxford
20. Popelier P. Atoms in Molecules: An Introduction (2000), Prentice-Hall, Harlow, England
21. Becke A.D., and Edgecombe K.E. J. Chem. Phys. 92 (1990) 5397
22. Biegler-Konig F., Schonbohm J., and Bayles D. J. Comput. Chem. 22 (2001) 545
23. Reed A.E., and Weinhold F. J. Chem. Phys. 78 (1983) 4066
24. Noury S., Krokidis F., Fuster F., and Silvi B. Topmod Package (1998), Universite Pierre et Marie Curie, Paris
25. Laaksonen L.J. J. Mol. Graph. 10 (1992) 33
26. Kulkarni S.A. J. Phys. Chem. A 102 (1998) 7704
27. Jean Y., Volatron F., and Burdett J. An Introduction to Molecular Orbitals (1993), Oxford University Press, New York