morteza ghadiravi - Department of Chemistry, College of Chemical Engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
Nazanin molaei - Department of Chemistry College of Chemistry, Omidiyeh Branch, Islamic Azad University, Omidiyeh, Iran
Maziar Noei - Department of Chemistry College of Chemistry, Omidiyeh Branch, Islamic Azad University, Omidiyeh, Iran

The adsorption behavior of ammonia (NH3)molecule with external surface of (8, 0) zigzag BC2NNTwas studied by using density functional calculation, and it was found that the adsorption energy (Ead) ofammoniaon the surface of pristine nanotubes is about -23.47 kcal/mol. However when nanotubes have been doped with a Si atom, the adsorption energy of ammoniamolecule was decreased. Calculation showed when the nanotube is doped by Si atom; the adsorption energy range is about -7.01 to -22.81kcal/mol, and the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. PristineBC2NNT is a suitable adsorbent forammoniaand can be used in separation processes or adsorption of ammoniatoxic gas from environmental systems. The dopedBC2NNT in thepresence ofammoniaan electrical signal is generating directly and therefore can potentially be used for ammonia toxic gas sensors for detection in environmental systems.

Sensor, BC2N nanotube, DFT, ammonia