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 experimentally
2010
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]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11388/137983
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