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…