Effects of metastability on hydrogen sorption in fluorine substituted hydrides

In this work ab initio calculations and Calphad modelling have been coupled to describe the effect of fluorine substitution on the thermodynamics of hydrogenation-dehydrogenation in simple hydrides (NaH, AlH₃ and CaH₂). These example systems have been used to discuss the conditions required for the formation of a stable hydride-fluoride solid solution necessary to obtain a reversible hydrogenation reaction.