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Seo, Kwanyong
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Chirality- and diameter-dependent reactivity of NO2 on carbon nanotube walls

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Title
Chirality- and diameter-dependent reactivity of NO2 on carbon nanotube walls
Other Titles
Chirality- and diameter-dependent reactivity of NO2 on carbon nanotube walls
Author
Seo, KwanyongPark, Kyung AhKim, ChangwookHan, SeungwuKim, BongsooLee, Young Hee
Keywords
ELECTRONIC-STRUCTURE; ADSORPTION; FUNCTIONALIZATION; SIMULATIONS; MOLECULE; NH3
Issue Date
2005-11
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.127, no.45, pp.15724 - 15729
Abstract
We report the density-functional calculations of NO2 adsorption on single-walled carbon nanotube walls. A single molecular adsorption was endothermic with an activation barrier, but a collective adsorption with several molecules became exothermic without an activation barrier. We find that NO2 adsorption is strongly electronic structure- and strain-dependent. The NO2 adsorption on metallic nanotubes was energetically more favorable than that on semiconducting nanotubes and furthermore the adsorption became less stable with increasing diameters of nanotubes. The adsorption barrier height shows similar dependence on the electronic structure and diameter to the adsorption energy. Our theoretical model can be a good guideline for the separation of nanotubes by electronic structures using various adsorbates
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DOI
10.1021/ja052556y
ISSN
0002-7863
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ECHE_Journal Papers
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