Investigation of structural, electronic and lattice dynamical properties of XNiH3 (X = Li, Na and K) perovskite type hydrides and their hydrogen storage applications

Abstract

XNiH3 (X = Li, Na, and K) perovskite type hydrides have been studied by using Density Functional Theory (DFT) and these materials are found to be stable and synthesizable. The X-ray diffraction patterns have been obtained and they indicate that all materials have the polycrystalline structure. The electronic properties have been investigated and it has been found that these structures show metallic character. The Bader partial charge analysis has also been performed. In addition, the elastic constants have been calculated and these materials are found to be mechanically stable. Using these elastic constants, the mechanical properties such as bulk modulus, shear modulus, Poisson's ratio have been obtained. Moreover, the Debye temperatures and thermal conductivities have been studied. The anisotropic elastic properties have been visualized in three dimensions (3D) for Young's modulus, linear compressibility, shear modulus and Poisson's ratio as well as with the calculation of the anisotropic factors. Additionally, the dynamical stability has been investigated and obtained phonon dispersion curves show that these materials are dynamically stable. Also, the thermal properties including free energy, enthalpy, entropy and heat capacity have been studied. The hydrogen storage properties have been examined and the gravimetric hydrogen storage capacities have been calculated as 4.40 wt%, 3.57 wt% and 3.30 wt% for LiNiH3, NaNiH3 and KNiH3, respectively. Furthermore, the hydrogen desorption temperatures have been obtained as 446.3 K, 419.5 K and 367.5 K for LiNiH3, NaNiH3 and KNiH3, respectively.