Principles-based investigation of lithium-based halide perovskite X2LiAlH6 (X=K, Mn) for hydrogen storage, optoelectronic, and radiation shielding applications

Abstract

Scientists devote their time and energy to studying and developing hydrogen storage devices to address the energy crisis and climate change. Because of this, investigations are conducted to reveal the optoelectronic, structural, bader charge, electronic charge density, and hydrogen storage properties of X2LiAlH6 (X = K, Mn) within the framework of density functional theory, and calculations of the structural characteristics were carried out utilizing local and nonlocal, and hybrid functionals. An additional onsite Coulomb parameter (GGA + U), which includes the Hubbard parameter, was used to apply the potential. Calculations based on the Kramer-Kroning principle were used to determine the dielectric function, refractive index, extinction coefficient, and energy loss function. The results indicate that K2LiAlH6 and Mn2LiAlH6 are highly suitable for hydrogen storage applications. The gravimetric ratios of hydrogen storage capacities for both investigated materials are 5.2 wt %, and 7.5 wt %, respectively. The interaction of the Mn-d, Li-s, K-s, and H-s/p orbitals was the cause of hybridization, according to the optoelectronic characteristics. Compound stability is indicated by the negative computed formation energy of the materials under investigation. The electronic charge density analysis showed a mixed-bond semiconductor with low ionicity and high covalence. In addition, the radiation shielding properties of Mn2LiAlH6 and K2LiAlH6 were investigated using Phy-X software, showing promising results in linear attenuation, half-value layer, and mean free path, particularly for Mn2LiAlH6 due to its higher atomic number. This groundbreaking study represents a pioneering computational exploration of X2LiAlH6, offering promising advancements for future research in hydrogen storage applications.