A synergistic approach involving experiment and first-principles theory not only shows that carbon nanostructures can be used as catalysts for hydrogen uptake and release in complex metal hydrides such as sodium alanate, NaAlH(4), but also provides an unambiguous understanding of how the catalysts work. Here we show that the stability of NaAlH(4) originates with the charge transfer from Na to t...

The enhancement of hydrogen storage in complexes of magnesium alanate ([Mg(AlH(4))(2)](n)(-) where n = 2, 3) and their anions was investigated using the B3LYP/6-311++G** method. Hydrogen atoms were chemically absorbed on [Mg(AlH(4))(2)](n)(-) (n = 2, 3) with binding energies of -83 to -91.23 kcal mol(-1). It was determined that a maximum of two hydrogen atoms can be absorbed on [Mg(AlH(4))(2)](...

Doping NaAlH(4) with Ti-catalyst has produced a promising hydrogen storage system that can be reversibly operated at moderate temperature conditions. Of the various dopant precursors, TiCl(3) was well recognized due to its pronounced catalytic effect on the reversible dehydrogenation processes of sodium aluminium hydrides. Quite recently we experimentally found that TiF(3) was even better than ...

On the basis of density functional theory and coupled-cluster CCSD(T) calculations we propose a mechanism of the dehydrogenation of transition metal doped sodium alanate. Insertion of two early 3d-transition metals, scandium and titanium, both of which are promising catalysts for reversible hydrogen storage in light metal hydrides, is compared. The mechanism is deduced from studies on the decom...

In this paper, we review the current technology for the storage of hydrogen on board a fuel cell propelled vehicle. Having outlined the technical specifications necessary to match the performance of hydrocarbon fuel, we first outline the inherent difficulties with gas pressure and liquid hydrogen storage. We then outline the history of transition metal hydride storage, leading to the developmen...

Solution properties of enolates generated using the phosphazene (Schwesinger) base P4-tBu were investigated by NMR spectroscopy. With a full equivalent of base the benzyl ketones 1a and 1b, the acetophenone 2, the arylacetaldehyde 1c, and the methyl arylacetate 1d formed the expected "naked" (P4H+) enolates 3 and 7. However, at a half-equivalent of base the ketones 1a and 1b as well as the alde...

LiAlH4 and CaCl2 were employed for mechano-chemical activation synthesis (MCAS) of Ca(AlH4)2 and LiCl hydride composite. After short ball milling time, their X-ray diffraction (XRD) peaks are clearly observed. After ball milling for a longer duration than 0.5 h, the CaAlH5 diffraction peaks are observed which indicates that Ca(AlH4)2 starts decomposing during ball milling into CaAlH5+Al+1.5H2. ...

Potassium Alanate is one of the goal candidates for hydrogen storage during past decades. In this report, initially the Density Functional Theory was applied to simulate the electronic and structural characteristic of the experimentally known KAlH4 complex hydride. The relaxation of unit cell parameters and atomic positions was performed until the total residual force reduced less than 0.001ev ...