JSEMAT  Vol.3 No.4 , October 2013
Effect of Monovacancy Defects on Adsorbing of CO, CO2, NO and NO2 on Carbon Nanotubes: First Principle Calculations
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.


Cite this paper
A. EL-Barbary, G. Ismail and A. Babeer, "Effect of Monovacancy Defects on Adsorbing of CO, CO2, NO and NO2 on Carbon Nanotubes: First Principle Calculations," Journal of Surface Engineered Materials and Advanced Technology, Vol. 3 No. 4, 2013, pp. 287-294. doi: 10.4236/jsemat.2013.34039.
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