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Title
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Efficient hydrogen storage on Al decorated C24N24: A DFT study
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Type
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JournalPaper
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Keywords
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hydrogen; storage; DFT; fullerene; decoration
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Abstract
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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.
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Researchers
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Parisa Mousavian (Second Researcher), Mehdi D. Esrafili (First Researcher)
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