مهدی اسرافیلی دیزجی

H2 storage and capture are critical components in the development of clean and sustainable hydrogen energy. The current work investigates the H2 adsorption properties and storage on the Al-decorated porphyrin-like small porous C24N24 cluster using density functional theory calculations. Each Al site in the Al6C24N24 cluster can adsorb up to five H2 molecules, with an average adsorption energy of -0.30 eV. The impact of temperature and pressure on the hydrogen storage capacity of Al-decorated C24N24 clusters are also studied. A Kubas type mechanism and electrostatic interactions are found to be essential in the adsorption of H2 molecules on the Al-decorated C24N24. According to our findings, Al6C24N24 has a gravimetric density of 7.1 wt% H2. These findings demonstrate that the Al-decorated C24N24 may be a potential candidate for reversible H2 storage under normal conditions.