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

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 abs...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2015-03, Vol.119 (9), p.5113-5116
Main Authors: Vasylenko, A. I, Tokarchuk, M. V, Jurga, S
Format: Article
Language:English
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Summary: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.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp511532j