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

  • Hansong Cheng
  • Alan C. Cooper
  • Guido P. Pez
  • Georg Kern
  • Georg Kresse
  • Jürgen Hafner
Part of the NATO Science Series book series (NAII, volume 68)

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.

Keywords

Migration Graphite Enthalpy Hydrocarbon Hexagonal 

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Copyright information

© Springer Science+Business Media Dordrecht 2002

Authors and Affiliations

  • Hansong Cheng
    • 1
  • Alan C. Cooper
    • 1
  • Guido P. Pez
    • 1
  • Georg Kern
    • 2
  • Georg Kresse
    • 2
  • Jürgen Hafner
    • 2
  1. 1.Air Products and Chemicals, Inc.AllentownUSA
  2. 2.Institut für Material Physik and Center for Computational Material ScienceUniversität WienWienAustria

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