Unveiling the potential platinum-based hydrides for solid-state hydrogen storage application: A DFT study

• Published in: Materials science in semiconductor processing 2025-03, Vol.188, Article 109214
• Main Authors: Masood, M. Kashif, Chaoui, Khawla, Khan, Wahidullah, Awadh Bahajjaj, Aboud Ahmed, Bibi, Shazia, Kanwal, Anza, Rania, Charif, Bilal, Yasir, Rehman, Javed
• Format: Article
• Language: English
• Subjects: DFT; Electronic; Hydrogen storage; Optical; Platinum-based hydrides; Thermal properties
• ISSN: 1369-8001
• DOI: 10.1016/j.mssp.2024.109214

Materials-based energy plays a significant role in hydrogen storage-based technology and is remarkable under ambient conditions of temperature and pressure. This work is based on solid materials for hydrogen storage application under the required conditions of the US Department of Energy. The novel cubic perovskite hydrides ZPtH3 (Z = Li, Na) perovskite-type hydrides were investigated with the framework of density functional theory for their physical characteristics and hydrogen storage application. Structural properties exhibited by both compounds have cubic phases, and are thermodynamically stable. Moreover, the phonon dispersion, molecular dynamics simulations, and evaluation of mechanical elastic constants confirm the stability of both materials. These perovskites' metallic character has been confirmed by examining their electronic band structure, which show the overlapping of the V.B and C.B at the zero-energy level. The elastic properties exhibited that these hydrides have mechanically rigid, anisotropic, ductility, and ionic bonding characteristics. The optical characteristics show that the LiPtH3 compound has a larger absorption coefficient, conductivity, and energy loss function than NaPtH3 hydride. Nonetheless, NaPtH3 and LiPtH3 have calculated hydrogen storage capacities of 1.36 % and 1.47 %, with the desorption temperatures is 307.12K and 279.06 K, respectively. Both hydrides have the capability to store hydrogen and are emerge for researchers to experimentally synthesis for hydrogen storage applications. [Display omitted] •Three novel perovskite hydrides are examined for hydrogen storage using DFT.•ZPtH3 (X = Li, Na) hydrides are mechanically and thermodynamically stable.•ZPtH3 perovskites are metallic in nature.•Hydrogen storage capacities of ZPtH3 (Z = Li, Na) hydrides are 1.47 wt% and 1.36 wt %respectively.