Influence of point defects on the free-radical scavenging capability of single-walled carbon nanotubes

Annia Galano, Misaela Francisco-Marquez, Ana Martínez

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

The effect of point defects on the free-radical scavenging activity of armchair and zigzag single-walled carbon nanotubes (SWCNTs), through a radical adduct formation mechanism, has been studied using density functional theory calculations. SWCNTs with different vacancy (V), adatom (AA), and Stone-Wales (SW) defects have been considered, as well as their pristine partners. All the studied reactions were found to be significantly exothermic and exergonic, which supports their viability. The presence of point defects in the carbon lattice of SWCNTs is predicted to increase their free-radical scavenging activity. The AA and V point defects, involving C atoms with dangling bonds, are expected to cause a larger increase on the SWCNTs' reactivity toward free radicals than the SW and vacancy defects without C atoms with dangling bonds. The studied Stone-Wales point defect shows the largest site-dependent effect on the free-radical scavenging activity of SWCNTs. The presence of nonpolar environments is not expected to change the proposed trends. Characteristic infrared bands in the 3300 and 900-1100 cm-1 regions have been assigned to the νO-H and νC-O vibrations of the OH radical adducts. © 2010 American Chemical Society.
Original languageAmerican English
Pages (from-to)8302-8308
Number of pages7471
JournalJournal of Physical Chemistry C
DOIs
StatePublished - 13 May 2010
Externally publishedYes

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Scavenging
scavenging
Single-walled carbon nanotubes (SWCN)
Point defects
Free radicals
free radicals
point defects
Free Radicals
Wales
carbon nanotubes
Dangling bonds
Adatoms
rocks
adatoms
adducts
Vacancies
Atoms
Defects
defects
viability

Cite this

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abstract = "The effect of point defects on the free-radical scavenging activity of armchair and zigzag single-walled carbon nanotubes (SWCNTs), through a radical adduct formation mechanism, has been studied using density functional theory calculations. SWCNTs with different vacancy (V), adatom (AA), and Stone-Wales (SW) defects have been considered, as well as their pristine partners. All the studied reactions were found to be significantly exothermic and exergonic, which supports their viability. The presence of point defects in the carbon lattice of SWCNTs is predicted to increase their free-radical scavenging activity. The AA and V point defects, involving C atoms with dangling bonds, are expected to cause a larger increase on the SWCNTs' reactivity toward free radicals than the SW and vacancy defects without C atoms with dangling bonds. The studied Stone-Wales point defect shows the largest site-dependent effect on the free-radical scavenging activity of SWCNTs. The presence of nonpolar environments is not expected to change the proposed trends. Characteristic infrared bands in the 3300 and 900-1100 cm-1 regions have been assigned to the νO-H and νC-O vibrations of the OH radical adducts. {\circledC} 2010 American Chemical Society.",
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Influence of point defects on the free-radical scavenging capability of single-walled carbon nanotubes. / Galano, Annia; Francisco-Marquez, Misaela; Martínez, Ana.

In: Journal of Physical Chemistry C, 13.05.2010, p. 8302-8308.

Research output: Contribution to journalArticle

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