Diffusion of hydrogen in graphite: A molecular dynamics simulation

TL;DR

This study uses molecular dynamics simulations to investigate how atomic and molecular hydrogen diffuse within graphite, revealing differences in diffusion mechanisms, energy barriers, and temperature-dependent behaviors.

Contribution

It provides new insights into hydrogen diffusion in graphite by quantifying activation energies and diffusion pathways for both atomic and molecular hydrogen.

Findings

Atomic hydrogen binds to carbon atoms and diffuses via hopping with 0.4 eV activation energy.

Molecular hydrogen diffuses faster, with lower activation energy below 500 K.

Diffusion mechanisms change at higher temperatures, involving longer jumps and correlated hops.

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.