Journal
CHEMICAL PHYSICS LETTERS
Volume 758, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2020.137940
Keywords
C20; Hydrogen storage; Ti-decorated; Density functional theory
Funding
- National Natural Science Foundation of China [11804169, 11804165, 11747029]
- Natural Science Foundation of Jiangsu Province [BK20180741]
- Research initiation funds of Nanjing University of Posts and Telecommunications [NY216029, NY218077]
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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.
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