The structural, electronic, elastic, optical, phonon, and thermo-physical properties of the
tetragonal X 2 CoH 5 (X= Ca, Sr) hydrogen storage compounds were thoroughly examined …

Density functional theory (DFT) was employed to perform an ab-initio study of new hydrogen
storage materials NaXH 3 (X= Ti, Cu) using the Generalized Gradient Approximation (GGA) …

The structural, mechanical, optical, thermo-physical, and electronic properties of the
monoclinic XGaH 5 (X= Ba, Ca, and Mg) used as hydrogen storage material were …

Utilizing cutting-edge computational screening methods, this study explores the hydrogen
storage capacity of two complex metal hydrides, Cs 2 CaH 4 and Rb 2 CaH 4. We perform a …

First principles calculations have been carried out to study structural stability of the cubic (F
m 3‾ m), orthorhombic (Pnma) and tetragonal phases (I4/mmm and P4 2/mnm) of VH 2 in …

Our investigation focused on an in-depth examination of the physical properties of KZnH3
and NaZnH3, with lattice parameters of 4.04 and 3.72 Å, respectively. Both compounds exist …

An ideal hydrogen storage material is a key topic in efficient hydrogen energy utilization. We
have explored several potential hydrogen storage materials Mg 3 XH 8 (X= Ca, Sc, Ti, V, Cr …

Hydrogen energy is highly potential in carrying a big weight in future energy market due to
its wonderful environmental friendliness and applicable flexibility. In order to search …

The development of new metal hydrides depends mainly on the design and theoretical
exploration of these materials. Using density functional theory is an effective method to …

Energy storage material development is primarily dependent on their design and theoretical
exploration. Using density functional theory is a good way to achieve this goal. To do this …