Chanukorn Tabtimsai scite author profile

The adsorptions of hydrogen molecule of the Fe - doped pristine and Stone - Wales defected armchair (5,5) single - walled carbon nanotubes (SWCNTs) compared with the pristine SWCNT were investigated by using the density functional theory at the B3LYP/LanL2DZ level. The doping of Fe atom into SWCNTs occurring via an exothermic process was found. The adsorptions of hydrogen molecule on the Fe - doped structures of either perfect or SW defected SWCNTs are stronger than on their corresponding undoped structures. The structural and electronic properties of the pristine and SW defected SWCNTs, their Fe - doped structures and their hydrogen molecule adsorptions are reported.

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A DFT investigation on group 8B transition metal-doped silicon carbide nanotubes for hydrogen storage application

Tabtimsai

Ruangpornvisuti

Tontapha

et al. 2018

Applied Surface Science

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Chanukorn Tabtimsai

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A DFT investigation on group 8B transition metal-doped silicon carbide nanotubes for hydrogen storage application

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