First-Principles Investigation of X2NiH6 (X = Ca, Sr, Ba) Hydrides for Hydrogen Storage Applications

Abstract

First-principles DFT calculations on the hydrides Ca2NiH6, Sr2NiH6, and Ba2NiH6 reveal key thermodynamic properties. These compounds exhibit increasing entropy and heat capacity with temperature, and are thermodynamically stable at elevated temperatures due to negative free energies. The kinetics of hydrogen storage is influenced by entropy changes during hydrogen adsorption and desorption. Optically, Ba2NiH6 shows a high refractive index at low energies. Mechanical assessments indicate Sr2NiH6 is incompressible with moderate malleability, Ca2NiH6 has the highest resistance to deformation, while Ba2NiH6 is most compressible. Formation energies and hydrogen storage capacities (4.005 wt% for Ca2NiH6, 2.548 wt% for Sr2NiH6, and 1.750 wt% for Ba2NiH6) highlight Ca2NiH6 as the most promising candidate for hydrogen storage technology.