Can Na2[B12H12] be a decomposition product of NaBH4?

被引：47

作者：

Caputo, Riccarda ^{[1
]}

Garroni, Sebastiano ^{[2
]}

Olid, David ^{[3
]}

Teixidor, Francesc ^{[3
]}

Surinach, Santiago ^{[2
]}

Dolors Baro, Maria ^{[2
]}

机构：

[1] ETH, Inorgan Chem Lab, CH-8093 Zurich, Switzerland

[2] Univ Autonoma Barcelona, Dept Fis, E-08193 Bellaterra, Spain

[3] CSIC, Inst Ciencia Mat Barcelona, E-08193 Bellaterra, Spain

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2010年 / 12卷 / 45期

关键词：

1ST PRINCIPLES; 1ST-PRINCIPLES; CHEMISTRY;

D O I：

10.1039/c0cp00877j

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We synthesized Na-2[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 H-2, O-2, and H2O, calculated both theoretically and experimentally.

引用

页码：15093 / 15100

页数：8

共 24 条

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