ETH Zürich, Lab Inorganic Chemistry, Wolfgang-Pauli Str 10, CH-8093 Zürich, Switzerland.
Phys Chem Chem Phys. 2010 Dec 7;12(45):15093-100. doi: 10.1039/c0cp00877j. Epub 2010 Oct 21.
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.
我们通过固态反应和 Na[B(3)H(8)] 的热分解合成了 Na(2)[B(12)H(12)]，并从第一性原理方法计算了其热力学和结构性质。特别是，计算得到的该单斜结构在 0 K 时的生成焓为-1086.196 kJ/mol，表明它是一种非常稳定的化合物。因此，如果它是在 NaBH(4)的热分解过程中形成的，那么它更应该被视为一种产物，此外，由于其对氢气的低反应性，它还会阻止随后的再氢化过程。我们报告了 H(2)、O(2)和 H(2)O 的吸收等温线，这些数据是通过理论和实验计算得到的。
