2 papers
cond-mat.mtrl-sci2026
First-Principles Investigation of X2NiH6 (X = Ca, Sr, Ba) Hydrides for Hydrogen Storage Applications
K. Aafi, Z. El Fatouaki, A. Jabar +2
First-principles DFT calculations on the hydrides Ca2NiH6, Sr2NiH6, and Ba2NiH6 reveal key thermodynamic properties. These compounds exhibit increasing entropy and heat capacity wi…
cond-mat.mtrl-sci2025
Novel A2CrH6 (A = Ca, Sr, Ba) hydrides explored by first-principles calculations for hydrogen storage applications
Zakaria El Fatouaki, El Mustapha Hrida, Abderahhim Jabar +2
A theoretical study of a number of properties of A2CrH6 (where A = Ba, Sr, and Ca) hydride perovskites with the Cambridge Serial Total Energy Package (CASTEP). These include struct…