Reaction products between TiCl3 catalyst and Li3AlH6 during mechanical mixing

The reaction between TiCl3 and Li3AlH6 was investigated to understand reaction products in Ti-catalyzed Li3AlH6 using mechanical milling and thermodynamic calculation. As reaction products, LiCl, TiAl3 and TiH2 are observed by X-ray powder diffraction, which is in agreement with the results of thermodynamic calculation. TiAl3 forms in an L12 structure rather than an equilibrium D022 structure during milling. It is predicted that the mole fraction of TiAl3 increases and that of TiH2 decreases as temperature increases during milling. Differential scanning calorimetry confirms that TiAl3 acts as a dehydrogenation catalyst in Li3AlH6.