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Calcium-Decorated Carbyne Networks as Hydrogen Storage Media

Sorokin, Pavel B and Lee, Hoonkyung and Antipina, Lyubov Yu and Singh, Abhishek K and Yakobson, Boris I (2011) Calcium-Decorated Carbyne Networks as Hydrogen Storage Media. In: Nano Letters, 11 (7). pp. 2660-2665.

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Official URL: http://pubs.acs.org/doi/abs/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 similar to 0.2 eV, desirable for reversible storage, and the hydrogen storage capacity can exceed similar to 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.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American Chemical Society.
Keywords: Carbyne;carbon chain;calcium;hydrogen storage;density functional theory
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Date Deposited: 04 Aug 2011 10:59
Last Modified: 04 Aug 2011 10:59
URI: http://eprints.iisc.ernet.in/id/eprint/39743

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