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
Can Na(2)[B(12)H(12)] be a decomposition product of NaBH(4)? RID A-1749-2009 RID A-2096-2009 / Caputo, R; Garroni, Sebastiano; Olid, D; Teixidor, F; Surinach, S; Baro, Md. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - 12:45(2010), pp. 15093-15100. [10.1039/c0cp00877j]
Can Na(2)[B(12)H(12)] be a decomposition product of NaBH(4)? RID A-1749-2009 RID A-2096-2009
GARRONI, Sebastiano;
2010-01-01
Abstract
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 experimentallyI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.