Low-energy structures of alanates are currently known to be described by patterns of isolated, nearly ideal tetrahedral [AlH4] anions and metal cations. We discover that the novel polymeric motif recently proposed for LiAlH4 plays a dominant role in a series of alanates, including LiAlH4, NaAlH4, KAlH4, Mg(AlH4)2, Ca(AlH4)2, and Sr(AlH4)2. In particular, most of the low-energy structures discov...

A comparison of the hydrogen release and uptake (cycling) capability of Ti-doped NaAlH4, LiAlH4 and Mg(AlH4)2 as a function of Ti dopant concentration, temperature, pressure, and cycle number is reported. Temperature programmed desorption revealed hydrogen release capacities of around 3 wt% at 140 C, 3 wt % at 100 C and 6 wt% at 150 C, respectively for the Ti doped Na, Li and Mg alanates. In th...

Alanates and boranates are intensively studied because of their potential use as hydrogen storage materials. In this paper, we present a first-principles study of the electronic structure and the energetics of beryllium boranate Be BH4 2 . From total energy calculations, we show that—in contrast to the other boranates and alanates—hydrogen desorption directly to the elements is likely and is at...

The synthesis, structural characterisation and the properties of the Zintl hydrides AeE2H2 and AeAlSiH (Ae = Ba, Ca, Sr; E = Al, Ga, In, Si, Zn) are reported. The first hydride in this class of compounds is SrAl2H2 which was discovered under an experiment by Gingl, who hydrogenated SrAl2 at various temperatures. (Gingl et al, Journal of Alloys and Compounds 306 (2000) 127-132). The intention wa...

The most important unsolved problem for the introduction of the Hydrogen Economy is efficient and safe storage of hydrogen. Alanates, compounds based on the AlH4 unit, are among the most promising metal hydrides for reversible hydrogen storage. The storage capacity is large, e.g. NaAlH4 can release 5.6 wt% hydrogen below 200 C. Work during the last years has revealed that Ti additives improve t...