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Ab Initio Molecular Dynamical Simulation on H2 Adsorption and Storage in Carbon-Based Materials

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Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals

Part of the book series: NATO Science Series ((NAII,volume 68))

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Abstract

Ab initio molecular dynamics simulations have been utilized to study hydrogen adsorption and storage in carbon-based materials. The method was first applied to studies of H2 adsorption in potassium-intercalated graphite of the second stage. The calculated results were in excellent agreement with the experimental observations. We subsequently performed calculations for H2 adsorption in single walled carbon nanotubes (SWNT’s). We show that SWNT’s undergo significant structural deformation at various temperatures and the curved carbons are responsible for the strong C-H2 interaction.

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Author information

Authors and Affiliations

  1. Air Products and Chemicals, Inc., 7201 Hamilton Boulevard, 18195-1501, Allentown, Pennsylvania, USA

    Hansong Cheng, Alan C. Cooper & Guido P. Pez

  2. Institut für Material Physik and Center for Computational Material Science, Universität Wien, Sensengasse 8, Wien, Austria

    Georg Kern, Georg Kresse & Jürgen Hafner

Authors
  1. Hansong Cheng
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  2. Alan C. Cooper
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  3. Guido P. Pez
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  4. Georg Kern
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  5. Georg Kresse
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  6. Jürgen Hafner
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Editor information

Editors and Affiliations

  1. University of L’Aquila, Italy

    Aldo Domenicano

  2. Budapest University of Technology and Economics, Hungary

    István Hargittai

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Cheng, H., Cooper, A.C., Pez, G.P., Kern, G., Kresse, G., Hafner, J. (2002). Ab Initio Molecular Dynamical Simulation on H2 Adsorption and Storage in Carbon-Based Materials. In: Domenicano, A., Hargittai, I. (eds) Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals. NATO Science Series, vol 68. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-0546-3_20

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  • DOI: https://doi.org/10.1007/978-94-010-0546-3_20

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-1-4020-0710-1

  • Online ISBN: 978-94-010-0546-3

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