Can Na(2)[B(12)H(12)] be a decomposition product of NaBH(4)?
We synthesized Na(2)[B(12)H(12)] by a solid state procedure and thermal decomposition of Na[B(3)H(8)], 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 NaBH(4), 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 H(2), O(2), and H(2)O, calculated both theoretically and experimentally.
ETH Zürich, Lab Inorganic Chemistry, Wolfgang-Pauli Str 10, CH-8093 Zürich, Switzerland. riccarda.caputo@inorg.chem.ethz.ch
Riccarda
R
Caputo
Sebastiano
S
Garroni
David
D
Olid
Francesc
F
Teixidor
Santiago
S
Suriñach
Maria Dolors
MD
Baró