Abstract
Several hydrogen adsorption and stored geometries on carbon nanotubes are identified by density-functional calculations. Hydrogens can be stored in an arch type or zigzag type up to coverage 1.0, and stored inside capillary with higher coverage. The C-H bond formation changes the electronic structures of metallic carbon nanotubes to semiconductors. It suggest that doping or additional conductive materials to the nanotube electrode is required in electrochemical hydrogen storage process.
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