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




Effect of Monovacancy Defects on Adsorbing of CO, CO2, NO and NO2 on Carbon Nanotubes: First Principle Calculations - Download this document for free, or read online. Document in PDF available to download.

We have applied density functional theoryto investigate different types of carbon nanotubes armchair 4,4CNT and zig-zag7,0CNT 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 improvedby introducing the monovacancy defects on the surfaces of 7,0CNT. The adsorptionenergies, the optimal adsorption positions and the orientation of these gas moleculeson the surfaces of carbon nanotubes are studied. It is found that the most adsorbedpollutant gas is NO molecule on 7,0CNT.

KEYWORDS

Carbon Nanotubes; DFT; Sensor; Monovacancy Defects

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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.





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

Source: http://www.scirp.org/



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