Diffusion of hydrogen in graphite: A molecular dynamics simulation

Abstract

Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional calculations. Atomic hydrogen is found to be bounded to C atoms, and its diffusion consists in jumping from a C atom to a neighboring one, with an activation energy of about 0.4 eV. Molecular hydrogen is less attached to the host sheets and diffuses faster than isolated H. At temperatures lower than 500 K, H_2 diffuses with an activation energy of 89 meV, whereas at higher T its diffusion is enhanced by longer jumps of the molecule as well as by correlations between successive hops, yielding an effective activation energy of 190 meV.

7 pages, 5 figures

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Cited by in corpus (6)

• Transport of hydrogen isotopes through interlayer spacing in van der Waals crystals
• Hydrogen spillover and storage on graphene with single-site Ti catalysts
• Molecular hydrogen in graphite: A path-integral simulation
• Nuclear quantum effects in graphane
• Hydrogen dynamics on defective monolayer graphene
• Isotopic effects in chair graphane