Extensive screening of novel BaXH3 (X = V, Cr, Co, Ni, Cu, and Zn) perovskites for physical properties and hydrogen storage application: A DFT study

Abstract

A successful transition to a sustainable economy depends on effective hydrogen storage. To achieve this, we investigate novel inorganic transition metal-based BaXH3 (X = V, Cr, Co, Ni, Cu, Zn) perovskites using Density Functional Theory (DFT). We compute key properties such as structural, electrical, magnetic, optical, mechanical, and hydrogen storage using the GGA-PBE functional. We calculate lattice constants and unit cell volume, indicate thermochemical stability with the negative formation energy of all compounds, and confirm thermodynamic stability with phonon calculations. Investigations into the band structure and density of states (DOS) show that all compounds are metallic, with BaVH3 and BaCrH3 exhibiting magnetic characteristics. We calculate the optical properties, including refractive index, dielectric function, reflectivity, loss function, conductivity, and absorption. We verified mechanical stability using the Born stability criteria. We calculated the hydrogen storage capacities and desorption temperatures. These results indicate that the studied compounds are potential candidates for hydrogen storage in a green economy.