Hydrogen-related defects and the role of metal additives in the kinetics of complex hydrides: A first-principles study
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[1] H. Monkhorst,et al. SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .
[2] G. D. Watkins. Negative-U properties for defects in solids , 1984 .
[3] G. Kresse,et al. Ab initio molecular dynamics for liquid metals. , 1993 .
[4] Blöchl,et al. Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.
[5] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[6] G. Kresse,et al. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .
[7] Kresse,et al. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.
[8] G. Kresse,et al. From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .
[9] G. Henkelman,et al. A climbing image nudged elastic band method for finding saddle points and minimum energy paths , 2000 .
[10] A. Züttel,et al. Hydrogen-storage materials for mobile applications , 2001, Nature.
[11] M. Dresselhaus,et al. Alternative energy technologies , 2001, Nature.
[12] Andreas Züttel,et al. Hydrogen storage properties of LiBH4 , 2003 .
[13] Chris G. Van de Walle,et al. Universal alignment of hydrogen levels in semiconductors, insulators and solutions , 2003, Nature.
[14] N. Ohba,et al. First-principles study on lithium borohydrideLiBH4 , 2004 .
[15] Tejs Vegge,et al. Structural stability of complex hydrides: LiBH4 revisited. , 2004, Physical review letters.
[16] C. Walle,et al. First-principles calculations for defects and impurities: Applications to III-nitrides , 2004 .
[17] Gerbrand Ceder,et al. Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research , 2006 .
[18] L. Hector,et al. Electronic structure and energetics of the quaternary hydride Li4BN3H10 , 2006 .
[19] M. Au,et al. Modified lithium borohydrides for reversible hydrogen storage. , 2006, The journal of physical chemistry. B.
[20] G. Meisner,et al. Hydrogen release from mixtures of lithium borohydride and lithium amide: a phase diagram study. , 2006, The journal of physical chemistry. B.
[21] G. Meisner,et al. Improved hydrogen release from LiB0.33N0.67H2.67 with noble metal additions. , 2006, The journal of physical chemistry. B.
[22] G. Meisner,et al. Improved hydrogen release from LiB0.33N0.67H2.67 with metal additives: Ni, Fe, and Zn , 2007 .
[23] Reaction energetics and crystal structure of Li 4 BN 3 H 10 from first principles , 2006, cond-mat/0607687.
[24] C. Walle,et al. Role of charged defects and impurities in kinetics of hydrogen storage materials: A first-principles study , 2007 .
[25] A. Züttel,et al. Titanium and native defects in LiBH4 and NaAlH4 , 2008, Journal of physics. Condensed matter : an Institute of Physics journal.
[26] Louis G. Hector,et al. Density functional theory for hydrogen storage materials: successes and opportunities , 2008 .
[27] Frederick E. Pinkerton,et al. Stability and Reversibility of Lithium Borohydrides Doped by Metal Halides and Hydrides , 2008 .
[28] Xuebin Yu,et al. Low-Temperature Dehydrogenation of LiBH4 through Destabilization with TiO2 , 2008 .