TY - JOUR
T1 - Hydrogen release from solid state NaBH4
AU - Urgnani, J.
AU - Torres, F. J.
AU - Palumbo, M.
AU - Baricco, M.
N1 - Funding Information:
This work was performed for the Project of Regione Piemonte “Innovative materials for hydrogen storage” and the MC-RTN Project COSY “Complex Solid State Reactions for Energy Efficient Hydrogen Storage”. J.U. and F.J.T. acknowledge Regione Piemonte for financial support. The authors would like to thank Piero Ugliengo for his fruitful comments.
PY - 2008/6
Y1 - 2008/6
N2 - The aim of this work is the study of the H2 release from the thermal decomposition reaction of sodium tetrahydroboride (NaBH4) in the solid state. Computational and experimental methods have been used. NaBH4 thermodynamic properties at room temperature and its energy of formation from NaH and BH3 have been theoretically studied using a first-principles approach. Results obtained from ab initio calculations compared well with thermodynamic properties assessed by the CALPHAD method. The effect of annealing on phase transformations in NaBH4 has been followed with various experimental analytical techniques and the structure of the samples, after suitable thermal treatments, has been analysed by X-ray diffraction. A multi-step reaction has been observed after annealing, in both isothermal and scanning conditions. The conditions for H2 release from NaBH4 in the solid state have been clarified combining experimental and computational results.
AB - The aim of this work is the study of the H2 release from the thermal decomposition reaction of sodium tetrahydroboride (NaBH4) in the solid state. Computational and experimental methods have been used. NaBH4 thermodynamic properties at room temperature and its energy of formation from NaH and BH3 have been theoretically studied using a first-principles approach. Results obtained from ab initio calculations compared well with thermodynamic properties assessed by the CALPHAD method. The effect of annealing on phase transformations in NaBH4 has been followed with various experimental analytical techniques and the structure of the samples, after suitable thermal treatments, has been analysed by X-ray diffraction. A multi-step reaction has been observed after annealing, in both isothermal and scanning conditions. The conditions for H2 release from NaBH4 in the solid state have been clarified combining experimental and computational results.
KW - Ab initio calculations
KW - Calphad
KW - NaBH
KW - Sodium tetrahydroboride
KW - Thermal decomposition
UR - http://www.scopus.com/inward/record.url?scp=45349096846&partnerID=8YFLogxK
U2 - 10.1016/j.ijhydene.2008.03.031
DO - 10.1016/j.ijhydene.2008.03.031
M3 - Artículo
AN - SCOPUS:45349096846
SN - 0360-3199
VL - 33
SP - 3111
EP - 3115
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
IS - 12
ER -
