Journal of Surface Engineered Materials and Advanced Technology
Volume 3, Issue 4 (October 2013)
ISSN Print: 2161-4881 ISSN Online: 2161-489X
Citations
Effect of Monovacancy Defects on Adsorbing of CO, CO2, NO and NO2 on Carbon Nanotubes: First Principle Calculations ()
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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.
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