Binding of molecular hydrogen to halide anions: A computational exploration of eco-friendly materials for hydrogen storage

Chemical Physics Letters

Volumn 519-520, Issue , 2012, Pages 83-88

  Pichierri, Fabio ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BROMIDE ANIONS; CHLORIDE ANIONS; CLOSED SHELL INTERACTIONS; COMPUTATIONAL EXPLORATION; DENSITY FUNCTIONAL THEORY CALCULATIONS; ECO-FRIENDLY; HALIDE ANIONS; HYDROGEN MOLECULE; MOLECULAR HYDROGEN; STABLE COMPLEXES;

BROMINE COMPOUNDS; CHLORINE COMPOUNDS; COMPLEXATION; DENSITY FUNCTIONAL THEORY; HYDROGEN; MOLECULAR PHYSICS; NEGATIVE IONS;

HYDROGEN STORAGE;

EID: 83555174393     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.11.038     Document Type: Article

References (50)

1. M. Wolff, J. Meyer, and C. Feldmann Angew. Chem. Int. Ed. 50 2011 4970
2. F. Pichierri Chem. Phys. Lett. 515 2011 116
3. F.H. Allen Acta Cryst. B58 2002 380
4. R.F.W. Bader Atoms in Molecules - A Quantum Theory 1990 Oxford University Press Oxford
5. C.F. Matta, L. Huang, and L. Massa J. Phys. Chem. A 115 2011 12451
6. L. Huang, C.F. Matta, and L. Massa J. Phys. Chem. A 115 2011 12445
7. F.A. Cotton, C.A. Murillo, M. Bochmann, and R.N. Grimes Advanced Inorganic Chemistry sixth ed. 1999 Wiley-Interscience New York
8. J.G. Vitillo, A. Damin, A. Zecchina, and G. Ricchiardi J. Chem. Phys. 124 2006 224308 (and references cited therein)
9. P. Jena J. Phys. Chem. Lett. 2 2011 206
10. E. Klontzas, E. Tylianakis, and G.E. Froudakis J. Phys. Chem. Lett. 2 2011 1824
11. M. Hirscher, and K. Hirose Handbook of Hydrogen Storage: New Materials for Future Energy Storage 2010 Wiley-VCH Weinheim
12. A.J. Churchard Phys. Chem. Chem. Phys. 13 2011 16955
13. Q. Sun, Q. Wang, P. Jena, and Y. Kawazoe J. Am. Chem. Soc. 127 2005 14582
14. S. Namilae, M. Fuentes-Cabrera, B. Radhakrishnan, G.B. Sarma, and D.M. Nicholson Chem. Phys. Lett. 436 2007 150
15. S.J. Kolmann, B. Chan, and M.J.T. Jordan Chem. Phys. Lett. 467 2008 126
16. J. Cha, C.H. Choi, and N. Park Chem. Phys. Lett. 513 2011 256
17. H. Xiao, S.H. Li, and J.X. Cao Chem. Phys. Lett. 483 2009 111
18. A. Saal, T. Jarrosson, O. Ouamerali, and C.A. Daul Chem. Phys. Lett. 480 2009 225
19. V.V. Struzhkin, B. Militzer, W.L. Mao, Ho-K Mao, and R.J. Hemley Chem. Rev. 107 2007 4133
20. A. Maiti Chem. Phys. Lett. 508 2011 107
21. J.L.C. Rowsell, and O.M. Yaghi Angew. Chem. Int. Ed. 44 2005 4670
22. B. Assfour, and G. Seifert Chem. Phys. Lett. 489 2010 86
23. S. Orimo, Y. Nakamori, J.R. Eliseo, A. Züttel, and C.M. Jensen Chem. Rev. 107 2007 4111
24. G.A. Olah, A. Goeppert, and G.K.S. Prakash Beyond Oil and Gas: the Methanol Economy second edn. 2009 Wiley VCH Berlin
25. W. Koch, and M.C. Holthausen A Chemist's Guide to Density Functional Theory second edn. 2001 Wiley-VCH Berlin
26. Gaussian 03, Revision D.02, M.J. Frisch et al., Gaussian, Inc., Wallingford CT, 2004.
27. Y. Zhao, and D.G. Truhlar J. Phys. Chem. A 108 2004 6908
28. R.C. Binning Jr., and L.A. Curtiss J. Comp. Chem. 11 1990 1206
29. V.A. Rassolov, M.A. Ratner, J.A. Pople, P.C. Redfern, and L.A. Curtiss J. Comp. Chem. 22 2001 976
30. J. Simons J. Phys. Chem. A 112 2008 6401
31. F. Pichierri J. Phys. Chem. A 112 2008 7717
32. F. Pichierri Chem. Phys. Lett. 454 2008 404
33. S.F. Boys, and F. Bernardi Mol. Phys. 19 1970 553
34. S. Simon, M. Duran, and J.J. Dannenberg J. Chem. Phys. 105 1996 11024
35. C. Møller, and M.S. Plesset Phys. Rev. 46 1934 618
36. R. Krishnan, J.S. Binkley, R. Seeger, and J.A. Pople J. Chem. Phys. 72 1980 650
37. R.C. Binning Jr., and L.A. Curtiss J. Comp. Chem. 11 1990 1206
38. T.H. Dunning Jr. J. Chem. Phys. 90 1989 1007
39. D.E. Woon, and T.H. Dunning Jr. J. Chem. Phys. 98 1993 1358
40. A.K. Wilson, D.E. Woon, K.A. Peterson, and T.H. Dunning Jr. J. Chem. Phys. 110 1999 7667
41. J.A. Pople, M. Head-Gordon, and K. Raghavachari J. Chem. Phys. 87 1987 5968
42. R.J. Bartlett, and M. Musial Rev. Mod. Phys. 79 2007 291
43. P. Popelier Atoms in Molecules: an Introduction 2000 Prentice Hall Harlow
44. C.F. Matta, and R.J. Boyd The Quantum Theory of Atoms in Molecules: from Solid State to DNA and Drug Design 2007 Wiley-VCH New York
45. AIMAll (Version 10.07.25), T.A. Keith, 2009 (aim.tkgristmill.com).
46. R.F.W. Bader J. Phys. Chem. A 114 2010 7431
47. G. Schaftenaar, and J.H. Noordik J. Comput. Aided Mol. Des. 14 2000 123
48. GaussView 5.0.8, Gaussian Inc., Wallingford CT, 2008.
49. L. Pauling The Nature of the Chemical Bond third edn. 1960 Cornell University Press Cornell
50. H. Haller, M. Ellwanger, A. Higelin, and S. Riedel Angew. Chem. Int. Ed. 50 2011 11528