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Hydrogen Storage Capacity of Carbon-Foams: Grand Canonical Monte Carlo Simulations

Singh, Abhishek K and Lu, Jianxin and Aga, Rachel S and Yakobson, Boris I (2010) Hydrogen Storage Capacity of Carbon-Foams: Grand Canonical Monte Carlo Simulations. In: The Journal of Physical Chemistry C, 115 (5). pp. 2476-2482.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp104889a

Abstract

Hydrogen storage in the three-dimensional carbon foams is analyzed using classical grand canonical Monte Carlo simulations. The calculated storage capacities of the foams meet the material-based DOE targets and are comparable to the capacities of a bundle of well-separated similar diameter open nanotubes. The pore sizes in the foams are optimized for the best hydrogen uptake. The capacity depends sensitively on the C-H-2 interaction potential, and therefore, the results are presented for its ``weak'' and ``strong'' choices, to offer the lower and upper bounds for the expected capacities. Furthermore, quantum effects on the effective C-H-2 as well as H-2-H-2 interaction potentials are considered. We find that the quantum effects noticeably change the adsorption properties of foams and must be accounted for even at room temperature.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Date Deposited: 07 Apr 2011 07:17
Last Modified: 07 Apr 2011 07:17
URI: http://eprints.iisc.ernet.in/id/eprint/36024

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