Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study

In this work, the interaction of GaN nanotube (GaNNT) with common air pollutants industrialized cities, such as NH3, NO2 and SO2 in different configurations was studied. For study, single-walled (10,0) GaNNT used. The analysis done via density functional theory implemented SIESTA simulation software. results shows that alter properties nanotubes when they interact them. stability most stable are those which adsorption occurs through a chemical process. systems remain semiconductors, but case molecules interacting GaNNT, there significant reduction energy gap. Our also indicate is promising material to detect remove NH3 from environment; however, it may be not applicable or SO2, because latter interacts strongly nanotube, prevents being reused.