The adsorption of NO2 on (9,0) and (10,0) carbon nanotubes

On the basis of calculations, the physisorption of NO2, N2O4, and NO3 are estimated to be 5 ± 2, 12 ± 3, and 9 ± 3 kcal/mol, respectively. The chemisorption energy of two NO2 molecules on (9,0) and (10,0) tubes is computed to be 16 and 8 kcal/mol, respectively, while the chemisorption of two NO3 molecules is much more exothermic. The implication of these binding energies on the sensor mechanism of carbon nanotubes is discussed.