First-principles study of the paths of the decomposition reaction of LiBH₄

References

• Mauron , P , Buchter , F , Friedrichs , O , Remhof , A , Bielmann , M , Zwicky , CN and Züttel , A . 2008 . J. Phys. Chem. B , 112 ( 3 ) : 906
   PubMed Web of Science ®Google Scholar
• Schlesinger , HI and Brown , HC . 1940 . J. Am. Chem. Soc. , 62 ( 12 ) : 3429
   Google Scholar
• Fedneva , EM , Alpatova , VL and Mikheeva , VI . 1964 . Russ. J. Inorg. Chem. , 9 ( 6 ) : 826
   Google Scholar
• Dilts , JA and Ashby , EC . 1972 . Inorg. Chem. , 11 ( 6 ) : 1230
   Google Scholar
• Züttel , A , Wenger , P , Rentsch , S , Sudan , P , Mauron , Ph and Emmenegger , Ch . 2003 . J. Power Sources , 118 : 1
   Web of Science ®Google Scholar
• Züttel , A , Rentsch , S , Fischer , P , Wenger , P , Sudan , P , Mauron , Ph and Emmenegger , Ch . 2003 . J. Alloys Compd. , 356-357 : 515
   Google Scholar
• Qingfeng , G . 2004 . J. Phys. Chem. A , 108 ( 41 ) : 8682
   Google Scholar
• Miwa , K , Ohba , N , Towata , S , Nakamori , Y and Orimo , S . 2004 . Phys. Rev. B , 69 : 245120
   Google Scholar
• Mosegaard , L , Møller , B , Jørgensen , J-E , Bösenberg , U , Dornheim , M , Hanson , JC , Cerenius , Y , Walker , G , Jakobsen , H-J , Besenbacher , F and Jensen , TB . 2007 . J. Alloys Compd. , 469–447 : 301
   Google Scholar
• Clark , SJ , Segall , MD , Pickard , CJ , Haspin , PJ , Probert , MJ , Refson , K and Payne , MC . 2005 . Z. Krystallogr. , 220 ( 5–6 ) : 567
   Web of Science ®Google Scholar
• Caputo , R and Züttel , A . 2009 . Mol. Phys. , 107 ( 17 ) : 1831
   Web of Science ®Google Scholar
• Refson , K , Clark , SJ and Tulip , PR . 2006 . Phys. Rev. B , 73 ( 15 ) : 155114
   Web of Science ®Google Scholar
• Baroni , S , De Gironcoli , S , Dal Corso , A and Giannozzi , P . 2001 . Rev. Mod. Phys. , 73 : 515
   Web of Science ®Google Scholar
• Plane-wave self-consistent field: PWscf, quantum-espresso. http://www.quantum-espresso.org/
   Google Scholar
• Car–Parrinello Molecular Dynamics, version 3.11.1 (IBM Research Division, MPI Festköperforschung, Struttgart, 2003)
   Google Scholar
• Wang , P , Orimo , S and Fujii , H . 2003 . J. Alloys Compd. , 359 : L1
   Google Scholar
• Wang , P , Orimo , S , Tanabe , K and Fujii , H . 2003 . J. Alloys Compd. , 350 : 218
   Google Scholar
• Borgstedt , HB . 2003 . J. Phase Equilib. , 24 : 572
   Google Scholar
• Sanchez , P and Belin , C . 1992 . J. Mater. Sci. , 27 : 240
   Google Scholar
• Mair , G , von Schnering , HG , Wörle , M and Nesper , R . 1999 . Z. Anorg. Allg. Chem. , 625 : 1207
   Google Scholar
• Wörle , M and Nesper , R . 2000 . Angew. Chem. Int. Ed. , 39 ( 13 ) : 2349
   PubMedGoogle Scholar
• Wörle , M , Nesper , R and Chatterji , TK . 2006 . Z. Anorg. Allg. Chem. , 632 : 1737
   Google Scholar
• Kolmogorov , AN , Drautz , R and Pettifor , DG . 2007 . Phys. Rev. B , 76 : 184102
   Google Scholar
• Tekin , A , Caputo , R and Züttel , A . 2009 . Phys. Rev. Lett. (under revision) ,
   Google Scholar
• Caputo , R , Tekin , A , Sikora , W and Züttel , A . 2009 . Chem. Phys. Lett. , 480 : 203
   Google Scholar
• Martelli , P , Remhof , A , Caputo , R and Züttel , A . 2009 . Poster: Stability and hydrogen desorption of NaBH₄ , presented at Gordon Conference: Metal Hydrides, Barga, Italy, , 12–17 July
   Google Scholar
• Martelli , P , Caputo , R , Remhof , A , Mauron , P , Borgschulte , A and Züttel , A . 2009 . J. Chem. Phys. C , DOI: 10.1021/jp90341z
   Google Scholar
• Frankcombe , TJ and Kroes , G-J . 2006 . Phys. Rev. B , 73 ( 17 ) : 174302
   Google Scholar
• Kang , JK , Kim , SY , Han , YS , Muller , RP and Goddard , WA III . 2005 . Appl. Phys. Lett. , 87 : 111904
   Google Scholar
• Ohba , N , Miwa , K , Aoki , M , Noritake , T , Towata , S , Nakamori , Y , Orimo , S and Züttel , A . 2006 . Phys. Rev. B , 74 : 075110
   Google Scholar
• Orimo , S , Nakamori , Y , Ohba , N , Miwa , K , Aoki , M , Towata , S and Züttel , A . 2006 . Appl. Phys. Lett. , 89 ( 2 ) : 021920
   Google Scholar
• Züttel , A , Borgschulte , A and Orimo , S . 2007 . Scr. Mater. , 56 : 823
   Google Scholar
• Hwang , S-J , Bowman , RC , Reiter , JW , Rijssenbeek , J , Soloveichik , GL , Zhao , J-C , Kabbour , H and Ahn , CC . 2008 . J. Phys. Chem. C: Lett. , 112 : 3164
   Google Scholar
• Her , J-H , Yousufuddin , M , Zhou , W , Jalisatgi , SS , Kulleck , JG , Zan , JA , Hwang , S-J , Bowman , RC and Udovic , TJ . 2008 . Inorg. Chem. , 47 ( 21 ) : 9757
   PubMedGoogle Scholar
• Tiritiris , I , Schleid , T , Müller , K and Preetz , W . 2000 . Z. Anorg. Allg. Chem. , 626 ( 2 ) : 323
   Google Scholar
• Sivaev , IB , Bregadze , I and Sjoberg , S . 2002 . Collect. Czechoslovak Chem. Commun. , 67 ( 6 ) : 679
   Google Scholar
• Hartman , MR , Rush , JJ , Udovic , TJ , Bowman , RC and Hwang , S-J . 2007 . J. Solid State Chem. , 180 : 1298
   Google Scholar
• NIST webbook, http://webbook.nist.gov/chemistry/
   Google Scholar
• M.W. Chase Jr, Themochemical Tables (1998).
   Google Scholar
• Caputo , R . January 25–30 2009 . 3rd Symposium Hydrogen & Energy , January 25–30 , Braunwald, , Switzerland : EMPA .
   Google Scholar
• R. Caputo and A. Züttel, Poster: First-principles study of hydrogen absorption in metal borides: Are they intermediates of decompositon reactions of complex borohydrides?, presented at Gordon Conference: Metal Hydrides, Barga, Italy, 12–17 July 2009).
   Google Scholar
• Caputo , R . 2009 . First-principles study of hydrogen absorption in LiB , to be submitted
   Google Scholar
• Nakamori , Y , Kitahara , G , Miwa , K , Ohba , N , Noritake , T , Towata , S and Orimo , S . 2005 . J. Alloys Compd. , 404–406 : 396
   Google Scholar
• Yu , XB , Grant , DM and Walker , GS . 2008 . J. Phys. Chem. C , 112 ( 29 ) : 11059
   Google Scholar
• Söderlund , M , Mäki-Arvela , P , Eränen , K , Salmi , T , Rahkola , R and Murzin , DYu . 2005 . Catalysis Lett. , 105 ( 31–4 ) : 191
   Google Scholar
• Stock , A . 1933 . The Hydrides of Boron and Silicon , New York : Cornell University Press .
   Google Scholar