Removal of Ammonia Toxic Gas from Environmental Systems by using BC2N Nanotube

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.

کلیدواژه ها:

Sensor ، BC2N nanotube ، DFT ، ammonia