Electronic structure calculations at the CCSD(T)/aug-cc-pVTZ level show that in the gas phase, the ammonium hydrotriborate salt ([NH4+][B3H8-], AHT) releases H₂ almost spontaneously. Thus, if the gaseous AHT can be generated from the corresponding stable solid, it constitutes a convenient way of producing H₂, and the solid AHT salt is a promising compound for use in on board storage for transportation. Calculations also suggest a new way of preparing AHT from a simple ammonification of triborane B₃H ₉. The product of an initial H₂ release from AHT is ammonia triborane (NH₃B₃H₇) which is also a potential material for hydrogen storage. © 2010 Elsevier B.V. All rights reserved.

Nguyen V.S., Swinnen S., Nguyen M.T.

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Từ khóa : CCSD; Electronic structure calculations; Gasphase; On board storage; Potential materials; Ammonium compounds; Electronic structure; Hydrogen; Storage (materials); Hydrogen storage