AVS 47th International Symposium
    Nanotubes - Science and Applications Monday Sessions
       Session NM+NS-MoM

Paper NM+NS-MoM5
A Novel Mechanism of Hydrogen Storage in Carbon Nanotubes

Monday, October 2, 2000, 9:40 am, Room 309

Session: Carbon Nanotubes: Functionalization and Applications
Presenter: Y.H. Lee, Jeonbuk National University, Korea
Authors: Y.H. Lee, Jeonbuk National University, Korea
S.M. Lee, Jeonbuk National University, Korea
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We have carried out systematic calculations for hydrogen adsorption and storage mechanism in the nanotubes. Hydrogen atoms first adsorb on the tube wall in an arch type and zigzag type up to a coverage of @theta@=1.0, and are stored in the capillary as a form of H@sub 2@ molecule at higher coverages. Hydrogen atoms can be stored dominantly through the tube wall by breaking the C-C midbond, %with relatively low activation barrier of 1.51 eV, while preserving the wall stability of a nanotube after complete hydrogen insertion, rather than by the capillarity effect through the ends of nanotubes. In the hydrogen extraction processes, H@sub 2@ molecule in the capillary of nanotubes first dissociates and adsorbs onto the inner wall, and is further extracted to the outer wall by the flip-out mechanism. Our calculations describe suitably an electrochemical storage process of hydrogen, which is applicable for the secondary hydrogen-battery.