Abstract
Background: The world of science is concerned with generating and storing energy due to the decreasing availability of finite petroleum and coal. Researchers have proposed Hydrogen (H) as a viable alternative to natural gas because of its sustainability, yet storing H remains a challenge. Hydrogen is a substitute fuel that raises security issues due to storage and transportation challenges. Scientists are interested in perovskite-based substances because they are promising materials for hydrogen storage. Objective: To thoroughly investigate the structural, mechanical, electrical, photonic, and hydrogen storage characteristics of CsPbCl3-xHx, a hydride-based substance for hydrogen (H) utilization at different levels of x = 0, 0.3, 0.9, 1.5, 2.1, 2.7, 3 is the goal of the study. Results: The density functional theory (DFT) simulations for cubic CsPbCl3-xHx are being carried out in the current study using the GGA-PBE approach, which has been included in the CASTEP software. These substances are persistent and can be synthesized through experimentation according to the synthesis thermodynamics of the substance under study at all levels. The electrical conditions in pure substances are greatly impacted by the presence of a form of hydrogen, as seen by the band arrangement & concentration of levels graphs. There was an increase in the overall number of levels following the introduction of hydrogen, and the gap between the bands has shrunk from 2.38 eV to 0 eV. The electrical band gap change impacts the substance's transparency; hence, light sensitivity measurements, including the index of refraction, insulating operation, as well as absorbency, have been made. Conclusion: The gravimetric method storage capability (Cwt%) has been determined for each of the hydrogen inclusion levels to be used in hydrogen applications such as storage. The range of measurements between 0.10% and 1.40% suggests that the compound provided is effective not exclusively for light and electrical purposes but also for overall operations involving storing hydrogen.