A theoretical study of CO adsorption on aluminum nitride nanotubes

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• 作者：Javad Beheshtian (1)
  Zargham Bagheri (2)
  Mohammad Kamfiroozi (3)
  Ali Ahmadi (4) ahmadi.iau@gmail.com
• 关键词：Carbon monoxide &#8211 ; Aluminum nitride nanotubes &#8211 ; Density functional theory &#8211 ; Adsorption &#8211 ; B3LYP
• 刊名：Structural Chemistry
• 出版年：2012
• 出版时间：June 2012
• 年：2012
• 卷：23
• 期：3
• 页码：653-657
• 全文大小：352.2 KB
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• 作者单位：1. Department of Chemistry, Shahid Rajaee Teacher Training University, 16875-163, Tehran, Iran2. Physics Group, Science Department, Islamic Azad University, Islamshahr Branch, Islamshahr, 33135-369, Tehran, Iran3. Department of Chemistry, Islamic Azad University, Shiraz Branch, Shiraz, Iran4. Young Researchers Club, Islamic Azad University, Islamshahr Branch, Tehran, Iran
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Physical Chemistry
  Theoretical and Computational Chemistry
  
• 出版者：Springer Netherlands
• ISSN：1572-9001

文摘

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.