Excellent destabilization effect and ideal desorption temperature in the hydride Mg2FeH6 substituted with yttrium; a first principles study

Abstract We investigated some properties of the hydride Mg2FeH6 substituted with yttrium by a first principles calculation. Some experimental results showed that 4d transition metal, yttrium serves as a good catalyst for magnesium based hydrogen storage alloys, but there are a few theoretical studies about magnesium based hydrides substituted with it. Mg2FeH6 is regarded as a cheaper material than pure MgH2, while it is crystalized into Fm3m structure (space group 225). Although it has high hydrogen storage capacity, many investigations have not been devoted to it due to its extremely high thermodynamic stability. The yttrium substituted Mg2FeH6 exhibits very low energy of formation, and its desorption temperature, 75 °C is very suitable for practical hydrogen storage applications. Our results showed that Mg2FeH6 is destabilized effectively by yttrium substitution and introducing vacancy defects has additive effect to the improvement of dehydrogenation performance.