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Can Na(2)[B(12)H(12)] be a decomposition product of NaBH(4)?

Authors :
Caputo R
Garroni S
Olid D
Teixidor F
Suriñach S
Baró MD
Source :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2010 Dec 07; Vol. 12 (45), pp. 15093-100. Date of Electronic Publication: 2010 Oct 21.
Publication Year :
2010

Abstract

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.

Details

Language :
English
ISSN :
1463-9084
Volume :
12
Issue :
45
Database :
MEDLINE
Journal :
Physical chemistry chemical physics : PCCP
Publication Type :
Academic Journal
Accession number :
20963237
Full Text :
https://doi.org/10.1039/c0cp00877j