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.
Caputo
Riccarda
R
ETH Zürich, Lab Inorganic Chemistry, Wolfgang-Pauli Str 10, CH-8093 Zürich, Switzerland. riccarda.caputo@inorg.chem.ethz.ch
Garroni
Sebastiano
S
Olid
David
D
Teixidor
Francesc
F
Suriñach
Santiago
S
Baró
Maria Dolors
MD