Hydrogen solid storage: First-principles study of ZrNiH3

The ZrNiH3 compound is a good candidate for hydrogen storage. In this work we used the first-principles calculation to study this compound. The crystal structures, the electronic properties and the optimization of the internal parameters are treated by the FP-LAPW method implanted in the WIEN2K code. The enthalpies of the dehydrogenation of the ZrNiH3 compound are calculated. We found that the enthalpy is about −42.89 kJ/mol H, greater but similar to the experimental value of −34.3 kJ/mol H. Potential reasons for this discrepancy are discussed.