Mechanism for the decomposition of lithium borohydride

International Journal of Hydrogen Energy

Volumn 37, Issue 7, 2012, Pages 5825-5832

  Hoang, Khang ^a,b,c   Van De Walle, Chris G ^a  

^a University of California   (United States)

^b GEORGE MASON UNIVERSITY   (United States)

^c NAVAL RESEARCH LABORATORY   (United States)

Author keywords

Defects; First principles; Hydrogen storage; Kinetics; Lithium borohydride

Indexed keywords

CHARGED DEFECTS; DECOMPOSITION KINETICS; FIRST-PRINCIPLES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FORMATION ENERGIES; HYDROGEN DESORPTION; INTERSTITIALS; LITHIUM BOROHYDRIDE; LITHIUM VACANCY; LOCAL CHARGE; METAL ADDITIVES; NATIVE DEFECT; NUCLEATION SITES; POTENTIAL MATERIALS; RATE-LIMITING STEPS;

BORON; DEFECTS; DESORPTION; ENZYME KINETICS; HYDROGEN; HYDROGEN STORAGE; KINETICS; LITHIUM;

INTERFACES (MATERIALS);

EID: 84858277078     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2012.01.002     Document Type: Article

References (40)

1. 4 a new hydrogen storage material J Power Sources 118 2003 1 7
2. 4 J Phys Chem B 112 2008 906 910
3. H.W. Li, Y. Yan, S.I. Orimo, A. Züttel, and C.M. Jensen Recent progress in metal borohydrides for hydrogen storage Energies 4 2011 185 214
4. 4 for hydrogen storage: a review Int J Hydrogen Energy 36 2011 14512 14526
5. A. Peles, and C.G. Van de Walle Role of charged defects and impurities in kinetics of hydrogen storage materials: a first-principles study Phys Rev B 76 2007 214101
6. K. Hoang, and C.G. Van de Walle Hydrogen-related defects and the role of metal additives in the kinetics of complex hydrides: a first-principles study Phys Rev B 80 2009 214109
7. 4 Phys Rev B 80 2009 224102
8. K. Hoang, A. Janotti, and C.G. Van de Walle The particle-size dependence of the activation energy for decomposition of lithium amide Angew Chem Int Ed 50 2011 10170 10173
9. 4: I. Crystal structure J Alloys Compd 346 2002 200 205
10. 4/silica-gel mixtures and the effect of additives J Phys Chem C 111 2007 14026 14029
11. 4 Chem Mater 22 2010 3265 3268
12. 4 Appl Phys Lett 89 2006 021920
13. 2- complexes during hydrogen desorption from metal borohydrides J Phys Chem C 112 2008 3164 3169
14. 4 J Phys Chem A 112 2008 4749 4753
15. 4 J Phys Chem C 113 2009 5039 5042
16. 4 from low-temperature Raman-scattering measurements and first-principles calculations Phys Rev B 80 2009 100301
17. 4 measured by spatially resolved Raman spectroscopy Phys Chem Chem Phys 12 2010 5061 5066
18. 4 J Phys Chem C 113 2009 17231 17234
19. P. Choudhury, S.S. Srinivasan, V.R. Bhethanabotla, Y. Goswami, K. McGrath, and E.K. Stefanakos Nano-Ni doped Li-Mn-B-H system as a new hydrogen storage candidate Int J Hydrogen Energy 34 2009 6325 6334
20. 2) mixture Int J Hydrogen Energy 35 2010 3588 3597
21. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys Rev Lett 77 1996 3865 3868
22. P.E. Blöchl Projector augmented-wave method Phys Rev B 50 1994 17953 17979
23. G. Kresse, and D. Joubert From ultrasoft pseudopotentials to the projector augmented-wave method Phys Rev B 59 1999 1758 1775
24. G. Kresse, and J. Hafner Ab initio molecular dynamics for liquid metals Phys Rev B 47 1993 558 561
25. G. Kresse, and J. Furthmüller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys Rev B 54 1996 11169 11186
26. G. Kresse, and J. Furthmüller Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput Mat Sci 6 1996 15 50
27. H.J. Monkhorst, and J.D. Pack Special points for brillouin-zone integrations Phys Rev B 13 1976 5188 5192
28. G. Henkelman, B.P. Uberuaga, and H. Jónsson A climbing image nudged elastic band method for finding saddle points and minimum energy paths J Chem Phys 113 2000 9901 9904
29. C.G. Van de Walle, and J. Neugebauer First-principles calculations for defects and impurities: applications to III-nitrides J Appl Phys 95 2004 3851 3879
30. A. Janotti, and C.G. Van de Walle Fundamentals of zinc oxide as a semiconductor Rep Prog Phys 72 2009 126501
31. H. Hemmes, A. Driessen, and R. Griessen Thermodynamic properties of hydrogen at pressures up to 1 Mbar and temperatures between 100 and 1000 K J Phys C Solid State Phys 19 1986 3571
32. G.D. Watkins Negative-U properties for defects in solids Festkorperprobleme Adv Solid State Phys 24 1984 163 189
33. M. Matsuo, Y. Nakamori, S.I. Orimo, H. Maekawa, and H. Takamura Lithium superionic conduction in lithium borohydride accompanied by structural transition Appl Phys Lett 91 2007 224103
34. 4 Phys Rev B 83 2011 144301
35. 2 in hydrogen diffusion in light metal borohydrides Phys Chem Chem Phys 11 2009 11106 11109
36. 2 J Phys Chem C 112 2008 11059 11062
37. M. Au, A.R. Jurgensen, W.A. Spencer, D.L. Anton, F.E. Pinkerton, and S.J. Hwang Stability and reversibility of lithium borohydrides doped by metal halides and hydrides J Phys Chem C 112 2008 18661 18671
38. 4 J Phys Chem C 115 2011 11839 11845
39. 4 Faraday Discuss 151 2011 47 58
40. 4 destabilized by chlorides of transition metal Fe, Co, and Ni Int J Hydrogen Energy 35 2010 7288 7294