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

  • Yong-Hyun Kim (a1), Yufeng Zhao (a1), M. J. Heben (a1) and S. B. Zhang (a1)

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.

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

  • Yong-Hyun Kim (a1), Yufeng Zhao (a1), M. J. Heben (a1) and S. B. Zhang (a1)

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