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

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.