TY - JOUR
T1 - Can Na2[B12H12] be a decomposition product of NaBH4?
AU - Caputo, Riccarda
AU - Garroni, Sebastiano
AU - Olid, David
AU - Teixidor, Francesc
AU - Suriñach, Santiago
AU - Baró, Maria Dolors
PY - 2010/12/7
Y1 - 2010/12/7
N2 - We synthesized Na2[B12H12] by a solid state procedure and thermal decomposition of Na[B3H8], and calculated from a first-principles approach the thermodynamic and structural properties. In particular, the calculated enthalpy of formation of the monoclinic structure, at T = 0 K, of -1086.196 kJ mol-1 showed that it is a very stable compound. Therefore, in case it were formed during the thermal decomposition of NaBH4, it would be rather considered a product, which, in addition, prevents the subsequent re-hydrogenation process because of its low reactivity to hydrogen. We reported the isotherms of absorption of H2, O2, and H2O, calculated both theoretically and experimentally. © the Owner Societies 2010.
AB - We synthesized Na2[B12H12] by a solid state procedure and thermal decomposition of Na[B3H8], and calculated from a first-principles approach the thermodynamic and structural properties. In particular, the calculated enthalpy of formation of the monoclinic structure, at T = 0 K, of -1086.196 kJ mol-1 showed that it is a very stable compound. Therefore, in case it were formed during the thermal decomposition of NaBH4, it would be rather considered a product, which, in addition, prevents the subsequent re-hydrogenation process because of its low reactivity to hydrogen. We reported the isotherms of absorption of H2, O2, and H2O, calculated both theoretically and experimentally. © the Owner Societies 2010.
U2 - https://doi.org/10.1039/c0cp00877j
DO - https://doi.org/10.1039/c0cp00877j
M3 - Article
VL - 12
SP - 15093
EP - 15100
ER -