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• W2495274429 abstract "With the great success in Si atoms doped C60 fullerene and the well-established methods for synthesis of hydrogenated carbon fullerenes, this leads naturally to wonder whether Si-doped fullerenes are possible for special applications such as hydrogen storage. Here by using first-principles calculations, we design a novel high-capacity hydrogen storage material, H60Si6C54 heterofullerene, and confirm its geometric stability. It is found that the H60Si6C54 heterofullerene has a large HOMO-LUMO gap and a high symmetry, indicating it is high chemically stable. Further, our finite temperature simulations indicate that the H60Si6C54 heterofullerene is thermally stable at 300 K. H2 molecules would enter into the cage from the Si-hexagon ring because of lower energy barrier. Through our calculation, a maximum of 21 H2 molecules can be stored inside the H60Si6C54 cage in molecular form, leading to a gravimetric density of 11.11 wt% for 21H2@H60Si6C54 system, which suggests that the hydrogenated Si6C54 heterofullerene could be suitable as a high-capacity hydrogen storage material." @default.
• W2495274429 created "2016-08-23" @default.
• W2495274429 creator A5011897210 @default.
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• W2495274429 date "2016-07-01" @default.
• W2495274429 modified "2023-10-09" @default.
• W2495274429 title "The H₆₀Si₆C₅₄ heterofullerene as high-capacity hydrogen storage medium" @default.
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• W2495274429 doi "https://doi.org/10.1063/1.4960330" @default.
• W2495274429 hasPublicationYear "2016" @default.
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