Hydrogen on and in carbon nanostructures

The interaction of hydrogen with carbon nanostructures (nanotubes—CNT, fullerenes) are discussed on the basis of density-functional based tight-binding calculations. The structural and electronic properties of hydrogenated fullerenes (C60-H) and nanotubes (CNT-H) are described. The adsorption and penetration of molecular hydrogen (H2) through the carbon network of the fullerenes and CNTs is critically examined. It is shown that the penetration of H2 molecules into these structures is strongly suppressed. Finally, the formation of H-CNT by discharge of hydrogen ions as a possible basic step for an electrochemical-based hydrogen storage in CNTs is discussed.