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DFT calculation of hydrogen adsorption in single wall carbon nanotubes

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Document pages: 6 pages

Abstract: The noncovalent interaction between hydrogen molecules and single wall carbon nanotubes (SWCNTs) with different diameters was studied by density functional theory. Understanding these interactions is essential for the development of hydrogen storage and transportation systems. Barrier and barrier free introduction of hydrogen molecules in single wall carbon nanotubes were observed. It has been found that the binding mode of hydrogen molecules to SWCNTs is different, which depends on their diameter and the orientation of hydrogen molecules in SWCNTs. The internal bonding of single-walled carbon nanotubes with small diameter ((3,3); (4,4)) is very unfavorable; In the case of larger ((5,5); (6,6)) SWNTs, the opposite is true. Finally, in the case of ((7,7); (8,8)) SWNTs, the hydrogen binding energy decreases, and their value is close to that of graphiteene.

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