Adsorption and diffusion of atomic hydrogen on a curved surface of microporous carbon: A theoretical study

►Evaluation of chemisorption energies of a hydrogen atom on four graphene-like fragments with different curvature showed that hydrogen atoms adsorb strongly at the edge site and convex surface. ►We showed that hydrogen chemisorption at edge sites enhances the adsorption energy at the inner site. ►The results suggest that the hydrogen dissociation from the carbon surface is more likely to occur than the hydrogen migration along the C-C bond keeping a weak C-H bond in flat surface. ►It was suggested that diffusion path of chemisorbed hydrogen might be modified by introducing curvature. ►These results suggest that hydrogen uptake caused by spillover on carbon-based hydrogen storage materials will be enhanced by controlling the structure of the carbon surfaces.