The interaction between atomic hydrogen and microporous carbon was investigated by density functional theory calculations. To reveal how the nanographene structures affect the atomic hydrogen uptake, which was caused by hydrogen spillover, chemisorption energies of a hydrogen atom on four graphene-like fragments were compared: a condensed hexagonal plane, two buckyballs, and a heptagon-containing curved structure. It was shown that hydrogen atoms adsorb strongly at the edge sites and on convex surfaces. Two hydrogen diffusion paths on the carbon surface were examined: hydrogen migration along the C-C bond and hydrogen desorption. The results suggested that a probable path depended upon the nanographene structure.

Adsorption and Diffusion of Atomic Hydrogen on a Curved Surface of Microporous Carbon: a Theoretical Study. Kayanuma, M., Nagashima, U., Nishihara, H., Kyotani, T., Ogawa, H.: Chemical Physics Letters, 2010, 495[4-6], 251-5