TITLE

Ab initio investigation of ammonia-borane complexes for hydrogen storage

AUTHOR(S)
Miranda, Caetano R.; Ceder, Gerbrand
PUB. DATE
May 2007
SOURCE
Journal of Chemical Physics;5/14/2007, Vol. 126 Issue 18, p184703
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The structural, electronic, and thermodynamic properties of ammonia-borane complexes with varying amounts of hydrogen have been characterized by first principles calculations within density functional theory. The calculated structural parameters and thermodynamic functions (free energy, enthalpy and entropy) were found to be in good agreement with experimental and quantum chemistry data for the crystals, dimers, and molecules. The authors find that zero-point energies change several H2 release reactions from endothermic to exothermic. Both the ammonia-borane polymeric and borazine-cyclotriborazane cycles show a strong exothermic decomposition character (approximately -10 kcal/mol), implying that rehydrogenation may be difficult to moderate H2 pressures. Hydrogen bonding in these systems has been characterized and they find the N–H bond to be more covalent than the more ionic B–H bond.
ACCESSION #
25088197

 

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