Hydrogen Storage for Mobile Applications: First-Principles Study of SrAlH3

Hydrogen storage is a great challenge for material scientists to overcome for on-board applications. Current storage methods (e.g. gas/liquid form) and materials (e.g. metal or complex hydrides) are far from being practical which requires exploration of new materials. Computational methods such as density functional theory has been proven to provide extensive structural, physical and mechanical properties as well as analyzing stabilities of compounds without complexity and cost of any experiments. In this sense, this study adopts density functional theory in order to suggest and thoroughly investigate new type of perovskite materials for solid state storage of hydrogen. SrAlH3 perovskite hydride is chosen and investigated using density functional theory in terms of ground state properties, electronic, chemical bonding properties for solid state storage of hydrogen. Electronic band structures and their corresponding density of states of compounds are obtained. The results indicate that the compound is mechanically stable and has semiconductor nature with gap energy equal to 0.6 eV. The bond chemical nature was analyzed using ELF combined with total and projected DOS.