Effect of Monovacancy Defects on Adsorbing of CO, CO₂, NO and NO₂ on Carbon Nanotubes: First Principle Calculations

Ahlam A. EL-Barbary, Gehan H. Ismail, Afaf M. Babeer

Physics Department, Ain Shams University, Cairo, Egypt;.
Physics Department, Faculty of Science, Jazan University, Jazan, KSA..

DOI: 10.4236/jsemat.2013.34039                

Abstract

We have applied density functional theory to investigate different types of carbon nanotubes (armchair (4,4)CNT and zig-zag (7,0)CNT) as sensors of some pollutant gas molecules, especially CO, CO₂, NO and NO₂. We show, for the first time, that the adsorption of pollutant gas molecules on carbon nanotubes are improved by introducing the monovacancy defects on the surfaces of (7,0)CNT. The adsorption energies, the optimal adsorption positions and the orientation of these gas molecules on the surfaces of carbon nanotubes are studied. It is found that the most adsorbed pollutant gas is NO molecule on (7,0)CNT.

Keywords

Carbon Nanotubes; DFT; Sensor; Monovacancy Defects

Conflicts of Interest

The authors declare no conflicts of interest.

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