, Volume 24, Issue 4, pp 393–402 | Cite as

Theoretical insights into the mechanism of CO2 physisorption on Al–N ring doped on the carbon nanotube: a DFT study

  • A. S. Ghasemi
  • F. Ashrafi
  • H. Pezeshki
  • M. Molla
  • M. Rokni


Carbon nanotubes are the most important nanotechnology combinations, one of their most important applications being in the science of nano-electronic segments. In the present study, CO2 molecule interaction with the outer surface of Zigzag (5,0) and Armchair (5,5) carbon nanotubes with specified and optimized lengths and diameters has investigated. Significance of this study is injection of insoluble carbon dioxide gas expanded in the reservoir, causing fluid movement towards the wellhead. Therefore, theoretical approaches have used to investigate the adsorption of CO2 on single-wall carbon nanotubes, identify the adsorption structure and the attached carbon-to-gas configuration, and to calculate the parameters such as energy gap in carbon-gas nanotube structures that can help to identify carbon-gas nanotube complex stability. Results revealed that CO2 molecule reaction with nanotube surface generates diverse adsorption structures. The best CO2 gas adsorption has obtained on the surface of carbon nanotubes (5,5) doped with the Al–Nitride ring.


DFT Energy gap Carbon nanotubes Homo–Lumo 


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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  • A. S. Ghasemi
    • 1
  • F. Ashrafi
    • 1
  • H. Pezeshki
    • 1
  • M. Molla
    • 1
  • M. Rokni
    • 1
  1. 1.Department of ChemistryPayame Noor University (PNU)TehranIran

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