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Abstract In this paper, Carbon atomic chains-terminated C20 (C20-4C5) and boron-nitrogen atomic chains-terminated C20 (C20-4B3N2) are designed theoretically. Ti-decorated C20-4C5 and C20-4B3N2 is used to study the hydrogen storage capacity… Click to show full abstract
Abstract In this paper, Carbon atomic chains-terminated C20 (C20-4C5) and boron-nitrogen atomic chains-terminated C20 (C20-4B3N2) are designed theoretically. Ti-decorated C20-4C5 and C20-4B3N2 is used to study the hydrogen storage capacity by first-principles density functional theory (DFT). The calculated results indicate that the hydrogen gravimetric density of 5.7 wt% and 5.6 wt% for Ti-decorated C20-4C5 and C20-4B3N2, respectively. It is demonstrated that both Ti-decorated C20-4C5 and C20-4B3N2 are good candidates for hydrogen storage.
Journal Title: Chemical Physics Letters
Year Published: 2020
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