First-principles study on the mechanisms for H 2 formation in ammonia borane at ambient and high pressure

Journal of Physical Chemistry C

Volumn 116, Issue 3, 2012, Pages 2146-2152

  Liang, Yunfeng ^a,b   Tse, John S ^a  

^a UNIVERSITY OF SASKATCHEWAN   (Canada)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; AMMONIA BORANE; FIRST-PRINCIPLES; FIRST-PRINCIPLES STUDY; GAS PHASE VALUE; HIGH PRESSURE; INTRAMOLECULAR REACTIONS; MOLECULAR DYNAMICS CALCULATION; NUDGED ELASTIC BAND;

AMMONIA; ATMOSPHERIC PRESSURE; MOLECULAR DYNAMICS; PYROLYSIS; REACTION KINETICS;

CALCULATIONS;

EID: 84856364682     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp206161m     Document Type: Article

References (51)

1. 3 J. Am. Chem. Soc. 1955, 77, 6084-6085
2. 3 J. Am. Chem. Soc. 1956, 78, 502-503
3. 3 J. Am. Chem. Soc. 1956, 78, 503-504
4. 3 by neutron diffraction J. Am. Chem. Soc. 1999, 121, 6337-6343 (Pubitemid 29334612)
5. Yang, J. B.; Lamsal, J.; Cai, Q.; James, W. J.; Yelon, W. B. Structural evolution of ammonia borane for hydrogen storage Appl. Phys. Lett. 2008, 92, 091916
6. 3 at 295 and 100 K J. Phys. C: Solid State Phys. 1983, 16, 6129-6136
7. 3) in the temperature range from 10 to 289 K Thermochim. Acta 1998, 317, 111-116 (Pubitemid 128351308)
8. Wolf, G.; Baumann, J.; Baitalow, F.; Hoffmann, F. P. Calorimetric process monitoring of thermal decomposition of B-N-H compounds Thermochim. Acta 2000, 343, 19-25
9. Baitalow, F.; Baumann, J.; Wolf, G.; Jenicke-Robler, K.; Leitner, G. Thermal decomposition of B-N-H compounds investigated by using combined thermoanalytical methods Thermochim. Acta 2002, 391, 159-168
10. Sutton, A. D.; Burrell, A. K.; Dixon, D. A.; Garner, E. B., III; Gordon, J. C.; Nakagawa, T.; Ott, K. C.; Robinson, J. P.; Vasiliu, M. Regeneration of ammonia borane spent fuel by direct reaction with hydrazine and liquid ammonia Science 2011, 331, 1426-1429
11. Gutowska, A.; Li, L.; Shin, Y.; Wang, C. M.; Li, X.; Lineham, J. C.; Smith, R. S.; Kay, B. D.; Schmid, B.; Shaw, W.; Gutowski, M.; Austrey, T. Nanoscaffold mediates hydrogen release and the reactivity of ammonia borane Angew. Chem., Int. Ed. 2005, 44, 3578-3582 (Pubitemid 40837165)
12. Bluhm, M. E.; Bradley, M. G.; Butterick, R., III; Kusari, U.; Sneddon, L. G. Amineborane-based chemical hydrogen storage: enhanced ammonia borane dehydrogenation in ionic liquids J. Am. Chem. Soc. 2006, 128, 7748-7749 (Pubitemid 43945712)
13. Stephens, F. H.; Baker, R. T.; Matus, M. H.; Grant, D. J.; Dixon, D. A. Acid initiation of ammonia-borane dehydrogenation for hydrogen storage Angew. Chem., Int. Ed. 2007, 46, 746-749 (Pubitemid 46155404)
14. Chandra, M.; Chandra, M. A portable hydrogen generation system: catalytic hydrolysis of ammonia-borane J. Alloys Compd. 2007, 446-447, 729-732 (Pubitemid 47539022)
15. 2 release from ammonia borane J. Phys. Chem. C 2011, 115, 8386-8392
16. Xiong, Z.; Yong, C. K.; Wu, G.; Chen, P.; Shaw, W.; Karkamkar, A.; Austrey, T.; Jones, M. O.; Johnson, S. R.; Edwards, P. P.; Davis, W. I. F. High-capacity hydrogen storage in lithium and sodium aminoboranes Nat. Mater. 2008, 7, 138-141 (Pubitemid 351161344)
17. Stowe, A. C.; Shaw, W. J.; Linehan, J. C.; Schmid, B.; Autrey, T. In situ solid state B MAS-NMR studies of the thermal decomposition of ammonia borane: mechanistic studies of the hydrogen release pathways from a solid state hydrogen storage material Phys. Chem. Chem. Phys. 2007, 9, 1831-1836
18. Shaw, W. J.; Linehan, J. C.; Szymczak, N. K.; Heldebrant, D. J.; Yonker, C.; Camaioni, D. M.; Baker, T.; Austey, T. In situ multinulear NMR spectroscopic studies of the thermal decomposition of ammonia borane in solution Angew. Chem., Int. Ed. 2008, 47, 7493-7496
19. Neiner, D.; Luedtke, A.; Karkamkar, A.; Shaw, W.; Wang, J.; Browning, N. D.; Austrey, T.; Kauzlarich, S. M. Decomposition pathway of ammonia borane on the surface of nano-BN J. Phys. Chem. C 2010, 114, 13935-13941
20. Ryschkewitsch, G. E.; Wiggins, J. W. Hydrogen elimination in dimethylamine-borane Inorg. Chem. 1970, 9, 314-317
21. Trudel, S.; Gilson, D. F. High-pressure Raman spectroscopic study of the ammonia-borane complex. Evidence for the dihydrogen bond Inorg. Chem. 2003, 42, 2814-2816
22. 3 molecular crystal J. Phys. Chem. B 2003, 107, 9231-9235
23. Lin, Y.; Mao, W. L.; Drozd, V.; Chen, J.; Daemen, L. Raman spectroscopy study of ammonia borane at high pressure J. Chem. Phys. 2008, 129, 234509
24. Chen, J.; Couvy, H.; Liu, H.; Drozd, V.; Daemen, L. L.; Zhao, Y.; Kao, C.-C. In situ X-ray study of ammonia borane at high pressures Int. J. Hydrogen Energy 2010, 35, 11064-11070
25. Kumar, R. S.; Ke, X.; Zhang, J.; Lin, Z.; Vogel, S. C.; Hartl, M.; Sinogeikin, S.; Daemen, L.; Cornelius, A. L.; Chen, C.; Zhao, Y. Pressure induced structural changes in the potential hydrogen storage compound ammonia borane: a combined X-ray, neutron and theoretical investigation Chem. Phys. Lett. 2010, 495, 203-207
26. 3 from x-ray diffraction, Laudau theory and ab initio calculations Phys. Rev. B 2009, 79, 214111
27. Xie, S.; Song, Y.; Liu, Z. In situ high-pressure study of ammonia borane by Raman and IR spectroscopy Can. J. Chem. 2009, 87, 1235-1247
28. 3 from ab initio calculations J. Phys. Chem. Solids 2010, 71, 1137-1139
29. Wang, L.; Bao, K.; Meng, X.; Wang, X.; Jiang, T.; Cui, T.; Liu, B.; Zou, G. Structural and dynamical properties of solid ammonia borane under high pressure J. Chem. Phys. 2011, 134, 024517
30. 2 Chem. Phys. Lett. 2005, 404, 100-106 (Pubitemid 40292862)
31. 3 J. Phys. Chem. A 2007, 111, 679-690
32. 2 and its ion pair isomers J. Phys. Chem. A 2007, 111, 8844-8856 (Pubitemid 47497599)
33. 3 Angew. Chem., Int. Ed. 2004, 43, 4780-4782
34. 3 and the reproduction of its solid state features by periodic DFT J. Am. Chem. Soc. 2004, 126, 7756-7757 (Pubitemid 38821024)
35. Miranda, C. R.; Ceder, G. Ab initio investigation of ammonia borane complexes for hydrogen storage J. Chem. Phys. 2007, 126, 184703
36. 3: a density functional study J. Comput. Chem. 2011, 32, 1734-1742
37. Gianozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; D. Cereso, D.; Chiarotti, G.; Cococcioni, M.; Dabo, I.; Dal Corso, A.; de Gironcoli, S.; Fabris, S.; Fratesi, G.; Gebauer, R.; Gerstmann, U.; Gougoussis, C.; Kokalj, A.; Lazzeri, M.; Martin-Samos, L.; Marzari, N.; Mauri, F.; Mazzarello, R.; Paolini, S.; A. Pasquarello, A.; Paulatto, L.; Sbraccia, C.; Scandolo, S.; Sclauzero, G.; Seitsonen, A. P.; Smoguno, A.; Umari, P.; Wentzcovitch, R. M. Quantum Espresso: a modular and open-source software project for quantum simulations of materials J. Phys.: Condens. Matter 2009, 21, 395502
38. Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys. Rev. B 1990, 41, 7892-7895
39. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865-3868 (Pubitemid 126631804)
40. Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior Phys. Rev. A 1988, 38, 3098-3100
41. Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B 1988, 37, 785-789
42. Perdew, J. P.; Zunger, A. Self-interaction correction to density-functional approximations for many-electron systems Phys. Rev. B 1981, 23, 5048-5079
43. Monkhorst, A. J.; Park, J. D. Special points for Brillouin zone integration Phys. Rev. B 1976, 13, 5188-5192
44. Car, R.; Parrinello, M. Unified approach for molecular dynamics and density-functional theory Phys Rev. Lett. 1985, 55, 2471-2474
45. Nose, S. A molecular dynamics method for simulations in the canonical ensemble Mol. Phys. 1984, 52, 255-268
46. Parrinello, M.; Rahman, A. Crystal structure and pair potentials: a molecular dynamic study Phys. Rev. Lett. 1980, 45, 1196-1199
47. Henkelman, G.; Jonsson, H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points J. Chem. Phys. 2000, 113, 9978-9985 (Pubitemid 32076892)
48. 3 compounds Phys. Rev. B. 1998, 58, 6224-6240 (Pubitemid 128490408)
49. Baroni, S.; de Gironcoli, S.; Dal Corso, A.; Giannozzi, P. Phonons and related crystal properties from density-functional perturbation theory Rev. Mod. Phys. 2001, 515-562
50. Troullier, N.; Martins, J. L. Efficient pseudopotentials for plane-wave calculations Phys. Rev. B 1991, 43, 1993-2006
51. Smith, R. S.; Kay, B. D.; Schmid, B.; Li, L.; Hess, N.; Gutowski, M.; Autrey, T. Mechanistic studies of hydrogen formation from amineborane complexes Abstr.Pap. Am. Chem. Soc. 2005, 229, U858-U858