Effect of a Vacancy in Single-Walled Carbon Nanotubes on He and NO Adsorption

Rok publikacji: 2015
Wydawca:  J. Phys. Chem. C, 2015, 119 (9), 5113–5116
Zobacz publikację
A. Vasylenko, M. V. Tokarchuk, S. Jurga
In a theoretical study of gas adsorption on carbon nanotubes (CNTs), we conduct a series of ab initio simulations for a “gas–single-wall carbon nanotube” system for gases of particular practical interest: He and NO. The obtained values of adsorption energy reveal preferable localization sites of absorbed He atoms as well as their dependency on the adsorption distances. A significant effect of NO adsorption on CNT electronic properties is demonstrated. The effect of the presence of a vacancy on the adsorption nature is analyzed. It is shown that under the influence of vacancy formation the CNT structure undergoes reconstruction that enables chemisorption of NO molecules.

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