NDLI: A theoretical study of CO adsorption on aluminum nitride nanotubes

Content Provider	Springer Nature Link
Author	Beheshtian, Javad Bagheri, Zargham Kamfiroozi, Mohammad Ahmadi, Ali
Copyright Year	2011
Abstract	Adsorption of toxic CO molecule on single-walled aluminum nitride nanotubes (AlNNTs) was investigated using density functional theory calculations. A detailed analysis of the energetic, geometry, and electronic structure of various CO adsorptions on the tube exterior surface was performed. In contrast to carbon and BN nanotubes, our results indicated that AlNNTs can strongly interact with CO molecules. The adsorption energy of the most stable configuration was calculated to be about −0.25 eV. The Morokuma–Kitaura decomposition for molecular interaction energies was used to investigate the nature of C–Al bond in the most stable CO–AlNNT complex, demonstrating that electrostatic forces and polarization term are basic factors of attractive interaction between CO and AlNNT. They provide 37.9 and 40.4% of attractive interaction and charge transfer energies make a little contribution to the adsorption energy of CO.
Starting Page	653
Ending Page	657
Page Count	5
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	23
Issue Number	3
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2011-11-24
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Carbon monoxide Aluminum nitride nanotubes Density functional theory Adsorption B3LYP Physical Chemistry Theoretical and Computational Chemistry Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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