Mobility and dynamics in the complex hydrides LiAlH4 and LiBH4
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Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first-principles calculations is challenging because of the huge computational effort required by conventional techniques. Here w ...
Porosity is one of the major defects in castings because it reduces the mechanical properties of a cast piece [1]. Porosity formation results from the effect of two concomitant mechanisms, namely solidification shrinkage and segregation/precipitation of ga ...
Similar to alane in alanates, borane species are assumed to be the mass transport intermediate in the hydrogen storage reaction MH + B + 3/2H2 MBH4 with M = Li and Na. One possible substep of this reaction is the interaction of diborane with the alkali hyd ...
Metal borohydrides are potential materials for solid-state hydrogen due to their high gravimetric and volumetric hydrogen densities. Among them, Ca(BH4)2 is particularly interesting because of the predicted suitable thermodynamic properties. In this work, ...
The hydrogen tracer diffusion in LiBH4 has been determined by spatially resolved Raman spectroscopy. The measurements give direct evidence of a macroscopic diffusion of BH-4 ions as well as atomic exchange of hydrogen between the anions. An effective trace ...
On the basis of ab initio molecular dynamics simulations, we propose that the Fm3̄m symmetry of the high-temperature (above 356 K) phase of Li 2NH results from dynamical disorder due to fast diffusion of Li interstitials and a slower diffusion of Li vacanc ...
The hydrogen dynamics in solid and in liquid LiBH4 was studied by means of incoherent quasielastic neutron scattering. Rotational jump diffusion of the BH4 - subunits on the picosecond scale was observed in solid LiBH4. The characteristic time constant is ...
Surface-state-mediated interactions influence the spatial distribution of adatoms at surfaces. These indirect interactions are the driving force for the creation of superlattices of individual adsorbed atoms when the adatom concentration, the sample temper ...
Using high-throughput instrumentation to screen conditions, the reaction between FeCl2 and H3BTT·2HCl (BTT3- = 1,3,5-benzenetristetrazolate) in a mixt. of DMF and DMSO gave Fe3[(Fe4Cl)3(BTT)8]2·22DMF·32DMSO·11H2O. This compd. adopts a porous three-dimensio ...
We describe a new method for the solvent-free synthesis of borohydrides at room temperature and demonstrate its feasibility by the synthesis of three of the most discussed borohydrides at present: LiBH4, Mg(BH 4)2 and Ca(BH4)2. This new gas-solid mechanoch ...