TITLE:
Effect of Monovacancy Defects on Adsorbing of CO, CO2, NO and NO2 on Carbon Nanotubes: First Principle Calculations
AUTHORS:
Ahlam A. EL-Barbary, Gehan H. Ismail, Afaf M. Babeer
KEYWORDS:
Carbon Nanotubes; DFT; Sensor; Monovacancy Defects
JOURNAL NAME:
Journal of Surface Engineered Materials and Advanced Technology,
Vol.3 No.4,
October
21,
2013
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.