First-principles study of structural stability, Dynamical and electronic properties of hydrogen-rich complex hydride Ca۳MnH۹

The global transition toward a clean energy infrastructure necessitates the development of efficient solid-state hydrogen storage materials. Among potential candidates, ternary complex hydrides like Ca۳MnH۹ offer unique bonding environments due to the integration of alkaline-earth and transition-metal elements, yet their fundamental properties remain under-explored. In this work, we present a comprehensive first-principles investigation of Ca۳MnH۹ using Density Functional Theory (DFT). Our results confirm the dynamical stability of the crystalline structure in the F۴۳m space group and demonstrate a promising hydrogen storage profile, with a normal gravimetric capacity and a high volumetric density. Electronic structure analysis characterizes the material as metallic, governed by d-orbital dispersions and significant s-d hybridization between hydrogen and manganese. While these findings establish Ca۳MnH۹ as a stable and hydrogen-rich candidate, further investigations into its thermodynamic properties and reaction kinetics are recommended to evaluate its full potential for practical energy applications.

کلیدواژه ها:

Hydrogen storage ، DFT ، Band structure