Ammonia borane has become an interesting compound of study with its high hydrogen content of ~19% (wt/wt), making it a plausible fuel in the possible switch to hydrogen energy. Releases of hydrogen molecules off of ammonia borane derivatives were simulated in Gaussian 09, using the B3LYP/6-311+G(d,p) and CBS-QB3 levels of theory, in order to study the free energies of the reactions. Substituents with varying degrees of electron donating and withdrawing power were selected in order to study the shifts in the free energies of the derivatives, after hydrogen release, compared to those of regular ammonia borane. The substituents seem to have similar patterns in terms of affecting free energies, regardless of being bonded to the boron or nitrogen atom of ammonia borane. Based on the calculated energies, it seems that ammonia borane derivatives may be useful for hydrogen storage, but a significantly large energy barrier is present between hydrogen releases.

Theoretical investigation of the utility of ammonia borane derivatives for hydrogen storage

245th National Meeting (2013)

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