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.
|Journal||Physical Chemistry Chemical Physics|
|Publication status||Published - 7 Dec 2010|