Can Na<inf>2</inf>[B<inf>12</inf>H<inf>12</inf>] be a decomposition product of NaBH<inf>4</inf>?

Riccarda Caputo, Sebastiano Garroni, David Olid, Francesc Teixidor, Santiago Suriñach, Maria Dolors Baró

Research output: Contribution to journalArticleResearchpeer-review

42 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)15093-15100
JournalPhysical Chemistry Chemical Physics
Publication statusPublished - 7 Dec 2010


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