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od 2020-09-20

Title: Effect of a vacancy in single-walled carbon nanotubes on He and NO adsorption

Source: Journal of Physical Chemistry C

Year : 2015

Abstract:

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.

DOI: 10.1021/jp511532j   (Pobrane:  aktualizowanie)