Computational insights of double perovskite NaCaCdH hydride alloy for hydrogen storage applications: a DFT investigation.

Prospective use of perovskite hydride materials in H storage a crucial element of clean energy systems has drawn a lot of attention. The structural, electrical, mechanical, thermodynamic, and H storage qualities of NaCaCdH hydride alloys were examined in this work using DFT. According to the structural properties, NaCaCdH has space group 225 (Fm3m), and optimized lattice parameters and volume of NaCaCdH are 3.3485 Å and 593.764 Å. The measured gravimetric H storage capacity of NaCaCdH hydrides is 2.956 wt%. The hydrides under research are semiconductors, as indicated by the computed electronic characteristics. Elastic constants, Pugh's ratio, modulus, Poisson's ratio, anisotropic, and microhardness of NaCaCdH are calculated under mechanical properties. The hydrides are dynamically stable, as indicated by the phonon dispersion curves, but mechanically stable according to the Born criterion for elastic constant (C). The Cauchy's pressure (C″ = 7.836) revealed the ductile behavior. The electronic and mechanical characteristics imply that NaCaCdH hydride can conduct electricity and is also mechanically stable. Our findings shed light on the possibilities of NaCaCdH perovskite hydride material for H storage utilization.