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Generalized Kubas Complexes as a Novel Means for Room Temperature Molecular Hydrogen Storage

Published online by Cambridge University Press:  01 February 2011

Yong-Hyun Kim
Affiliation:
National Renewable Energy Laboratory Golden, CO 80401, U.S.A.
Yufeng Zhao
Affiliation:
National Renewable Energy Laboratory Golden, CO 80401, U.S.A.
M. J. Heben
Affiliation:
National Renewable Energy Laboratory Golden, CO 80401, U.S.A.
S. B. Zhang
Affiliation:
National Renewable Energy Laboratory Golden, CO 80401, U.S.A.
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Abstract

We propose that generalized Kubas complexes of molecular hydrogen with light metal elements, such as B and Be embedded in carbon nanostructures, or related Be and B materials, could offer breakthrough performance in room temperature hydrogen storage. First-principles local-density functional calculations show that hydrogen bound to these materials are intact, in similarity to physisorbed H2, but with a greatly enhanced adsorption energy in the range of 0.2–0.7 eV. The metal-H2 binding is attributed to the Coulombic interaction between holes created at the metal sites and Σ electrons of the H2. Management of the hole density and electron-hole orbital overlap thus enables us to control the binding strength of H2 for optimal storage properties.

Type
Research Article
Copyright
Copyright © Materials Research Society 2005

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