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Issue 30, 2009
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The effect of the NH2 substituent on NH3: hydrazine as an alternative for ammonia in hydrogen release in the presence of boranes and alanes

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Abstract

Potential energy surfaces for H2 release from hydrazine interacting with borane, alane, diborane, dialane and borane–alane were constructed from MP2/aVTZ geometries and zero point energies with single point energies at the CCSD(T)/aug-cc-pVTZ level. With one borane or alane molecule, the energy barrier for H2-loss of ∼38 or 30 kcal mol−1 does not compete with the B–N or Al–N bond cleavage (∼30 or ∼28 kcal mol−1). The second borane or alane molecule can play the role of a bifunctional catalyst. The barrier energy for H2-elimination is reduced from 38 to 23 kcal mol−1, or 30 to 20 kcal mol−1 in the presence of diborane or dialane, respectively. The mixed borane–alane dimer reduces the barrier energy for H2 release from hydrazine to ∼17 kcal mol−1. A systematic comparison with the reaction pathways from ammonia borane shows that hydrazine could be an alternative for ammonia in producing borane amine derivatives. The results show a significant effect of the NH2 substituent on the relevant thermodynamics. The B–N dative bond energy of 31 kcal mol−1 in NH2NH2BH3 is ∼5 kcal mol−1 larger than that of the parent BH3NH3. The higher thermodynamic stability could allow hydrazine–borane to be used as a material for certain energetic H2 storage applications.

Graphical abstract: The effect of the NH2 substituent on NH3: hydrazine as an alternative for ammonia in hydrogen release in the presence of boranes and alanes

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Publication details

The article was received on 07 Jan 2009, accepted on 30 Apr 2009 and first published on 29 May 2009


Article type: Paper
DOI: 10.1039/B823358F
Phys. Chem. Chem. Phys., 2009,11, 6339-6344

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    The effect of the NH2 substituent on NH3: hydrazine as an alternative for ammonia in hydrogen release in the presence of boranes and alanes

    N. Vinh-Son, S. Swinnen, M. H. Matus, M. T. Nguyen and D. A. Dixon, Phys. Chem. Chem. Phys., 2009, 11, 6339
    DOI: 10.1039/B823358F

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