Computational insights of novel perovskites ScDH3 (D = Y, Lu, Pr, and Nd) for solid state hydrogen storage applications

In this study, we have investigated the physical properties and hydrogen storage capabilities of ScDH 3 where D = Y, Lu, Pr, and Nd, using the Cambridge Serial Total Energy Package (CASTEP) algorithm along with the generalized gradient approximation and the Perdew-Burke-Ernzerhof (GGA-PBE) method. The calculated lattice constants for ScDH 3 are 4.058, 3.943, 4.165, and 4.132 Å, respectively. The results indicate that ScDH 3 compounds are mechanically and thermally stable in the cubic phase and exhibit a zero-band gap, confirming their metallic nature. It has been observed that ScDH 3 materials reveal enhanced conductivity and absorption in the low-energy region. The properties including Young's modulus, bulk modulus, mean shear modulus, and anisotropic factor collectively reveal the hardness and anisotropy of ScDH 3 compounds. The parameters like Pugh's ratio and Poisson's ratio analyses sustenance the brittle nature of these materials. Young's modulus, mean shear modulus, and bulk modulus values are higher for ScNdH3, signifying higher hardness in Sc(Lu/Pr/Nd)H 3 . The gravimetric hydrogen storage ratios for ScDH 3 (D = Y, Lu, Pr, and Nd) are determined to be 2.209, 1.356, 1.600, and 1.573 wt percent, respectively. Although results showed that all investigated compounds can store significant amounts of hydrogen, however, ScYH 3 is recommended for hydrogen storage applications due to its superior hydrogen storage capacity. • Perovskite hydrides ScDH 3 (D = Y, Lu, Pr, and Nd) are investigated by using DFT. • ScDH 3 substances show significantly improved conductivity and absorption. • Pugh's ratio and the Poisson ratio are used to examine the brittle character. • ScDH 3 may be suggested for hydrogen usage in solid-state hydrogen storage.