The results of molecular dynamics simulations of atomic hydrogen kinetics on graphene were presented. The simulations involve a combination of approaches based on Brenner carbon-hydrogen potential and first-principles force calculations. Both kinds of molecular dynamics calculations predicted very similar qualitative trends and reproduce equally well the features of hydrogen behavior, even such sophisticated modes as long correlated jump chains. Both approaches agree that chemisorbed hydrogen diffusion on graphene was strongly limited by thermal desorption. This limitation rules out long-range diffusion of hydrogen on graphene but did not exclude the short-range hydrogen diffusion contribution to hydrogen cluster nucleation and growth.

Hydrogen Transport on Graphene: Competition of Mobility and Desorption. Borodin, V.A., Vehviläinen, T.T., Ganchenkova, M.G., Nieminen, R.M.: Physical Review B, 2011, 84[7], 075486