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HERO ID
752192
Reference Type
Journal Article
Title
Calcium-Decorated Carbyne Networks as Hydrogen Storage Media
Author(s)
Sorokin, PB; Lee, H; Antipina, LY; Singh, AK; Yakobson, BI
Year
2011
Is Peer Reviewed?
1
Journal
Nano Letters
ISSN:
1530-6984
EISSN:
1530-6992
Volume
11
Issue
7
Page Numbers
2660-2665
Language
English
PMID
21648444
DOI
10.1021/nl200721v
Abstract
Among the carbon allotropes, carbyne chains appear outstandingly accessible for sorption and very light. Hydrogen adsorption on calcium-decorated carbyne chain was studied using ab initio density functional calculations. The estimation of surface area of carbyne gives the value four times larger than that of graphene, which makes carbyne attractive as a storage scaffold medium. Furthermore, calculations show that a Ca-decorated carbyne can adsorb up to 6 H(2) molecules per Ca atom with a binding energy of ∼0.2 eV, desirable for reversible storage, and the hydrogen storage capacity can exceed ∼8 wt %. Unlike recently reported transition metal-decorated carbon nanostructures, which suffer from the metal clustering diminishing the storage capacity, the clustering of Ca atoms on carbyne is energetically unfavorable. Thermodynamics of adsorption of H(2) molecules on the Ca atom was also investigated using equilibrium grand partition function.
Tag
Other
•
Nanoscale Carbon
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